4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C113H123F4N17O6 — CID 159085542

IUPAC4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOC(CN3CCCCC3)C2)c(C#Cc2ccc(F)cc2)c1.O=C1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H36FN5O2.2C28H31FN4O.C26H25FN4O2/c32-28-11-7-24(8-12-28)6-9-26-19-27(31(38)33-14-4-5-25-20-34-35-21-25)10-13-30(26)37-17-18-39-29(23-37)22-36-15-2-1-3-16-36;1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;27-23-10-6-19(7-11-23)5-8-21-15-22(9-12-25(21)31-14-2-4-24(32)18-31)26(33)28-13-1-3-20-16-29-30-17-20/h7-8,10-13,19-21,29H,1-5,14-18,22-23H2,(H,33,38)(H,34,35);7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17,20-21H,3-4,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17H,1-4,13-14,18H2,(H,28,33)(H,29,30)/t;;20-,21+;
InChIKeyKBKBYKARQQWFIF-ABDLDQOISA-N
MW1891.33 g/mol
LogP17.21
Rot. Bonds26

About 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 159085542) has the molecular formula C113H123F4N17O6 and a molecular weight of 1891.33 g/mol. Its IUPAC name is 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID159085542
Molecular FormulaC113H123F4N17O6
Molecular Weight1891.33 g/mol
Exact Mass1889.98
IUPAC Name4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOC(CN3CCCCC3)C2)c(C#Cc2ccc(F)cc2)c1.O=C1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H36FN5O2.2C28H31FN4O.C26H25FN4O2/c32-28-11-7-24(8-12-28)6-9-26-19-27(31(38)33-14-4-5-25-20-34-35-21-25)10-13-30(26)37-17-18-39-29(23-37)22-36-15-2-1-3-16-36;1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;27-23-10-6-19(7-11-23)5-8-21-15-22(9-12-25(21)31-14-2-4-24(32)18-31)26(33)28-13-1-3-20-16-29-30-17-20/h7-8,10-13,19-21,29H,1-5,14-18,22-23H2,(H,33,38)(H,34,35);7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17,20-21H,3-4,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17H,1-4,13-14,18H2,(H,28,33)(H,29,30)/t;;20-,21+;
InChIKeyKBKBYKARQQWFIF-ABDLDQOISA-N
XLogP17.21
TPSA273.62 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001891.33
LogP ≤ 517.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide with MolForge

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Related Compounds

4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 161635168
tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 157488850
4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)
CID 157837287
tert-butyl 4-[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate;4-(3-ethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 158384226
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]benzamide;4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-N-[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-4-pyrrolidin-1-ylbenzamide
CID 161274501

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 159085542) is 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is CC1(C)CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOC(CN3CCCCC3)C2)c(C#Cc2ccc(F)cc2)c1.O=C1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is KBKBYKARQQWFIF-ABDLDQOISA-N. The full InChI is InChI=1S/C31H36FN5O2.2C28H31FN4O.C26H25FN4O2/c32-28-11-7-24(8-12-28)6-9-26-19-27(31(38)33-14-4-5-25-20-34-35-21-25)10-13-30(26)37-17-18-39-29(23-37)22-36-15-2-1-3-16-36;1-28(2)14-4-16-33(20-28)26-13-10-24(27(34)30-15-3-5-22-18-31-32-19-22)17-23(26)9-6-21-7-11-25(29)12-8-21;1-20-14-21(2)19-33(18-20)27-12-9-25(28(34)30-13-3-4-23-16-31-32-17-23)15-24(27)8-5-22-6-10-26(29)11-7-22;27-23-10-6-19(7-11-23)5-8-21-15-22(9-12-25(21)31-14-2-4-24(32)18-31)26(33)28-13-1-3-20-16-29-30-17-20/h7-8,10-13,19-21,29H,1-5,14-18,22-23H2,(H,33,38)(H,34,35);7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17,20-21H,3-4,13-14,18-19H2,1-2H3,(H,30,34)(H,31,32);6-7,9-12,15-17H,1-4,13-14,18H2,(H,28,33)(H,29,30)/t;;20-,21+;.
What are the key properties of 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 1891.33 g/mol, XLogP of 17.21, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpiperidin-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(3-oxopiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(piperidin-1-ylmethyl)morpholin-4-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 159085542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).