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

C107H108F4N16O5 — CID 161274501

About 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

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 (PubChem CID 161274501) has the molecular formula C107H108F4N16O5 and a molecular weight of 1774.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161274501
• Molecular Formula: C107H108F4N16O5
• Molecular Weight: 1774.14 g/mol
• Exact Mass: 1772.86
• IUPAC Name: 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
• SMILES: 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)NC/C=C/c3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NC/C=C/c1cn[nH]c1)c1ccc(N2CCCC2)c(C#Cc2ccc(F)cc2)c1.O=C1CCCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C28H31FN4O.C28H29FN4O.C26H25FN4O2.C25H23FN4O/c1-28(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;26-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-14-1-2-15-30)25(31)27-13-3-4-20-17-28-29-18-20/h7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);3-4,6-7,9-12,15-17,20-21H,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);3-4,6-7,9-12,16-18H,1-2,13-15H2,(H,27,31)(H,28,29)/b;4-3+;;4-3+/t;20-,21+
• InChIKey: VEGHNYSSRJPNTN-TYAGXWFESA-N
• XLogP: 17.28
• TPSA: 261.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.14
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)NC/C=C/c3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NC/C=C/c1cn[nH]c1)c1ccc(N2CCCC2)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-[(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?

The InChIKey is VEGHNYSSRJPNTN-TYAGXWFESA-N. The full InChI is InChI=1S/C28H31FN4O.C28H29FN4O.C26H25FN4O2.C25H23FN4O/c1-28(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;26-23-10-6-19(7-11-23)5-8-21-16-22(9-12-24(21)30-14-1-2-15-30)25(31)27-13-3-4-20-17-28-29-18-20/h7-8,10-13,17-19H,3-5,14-16,20H2,1-2H3,(H,30,34)(H,31,32);3-4,6-7,9-12,15-17,20-21H,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);3-4,6-7,9-12,16-18H,1-2,13-15H2,(H,27,31)(H,28,29)/b;4-3+;;4-3+/t;20-,21+;;.

What are the key properties of 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?

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 has a molecular weight of 1774.14 g/mol, XLogP of 17.28, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161274501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).