2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C104H112F8N20O8 — CID 167582108

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.CN1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(CC(F)(F)F)C2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C27H29F2N5O3.C25H25F4N5O.C24H26FN5O/c1-28(2,3)37-27(36)33-16-6-7-19(17-33)24-21(15-12-18-10-13-20(29)14-11-18)25(35)34(32-24)26-30-22-8-4-5-9-23(22)31-26;1-27(2,3)37-26(36)33-12-10-17(11-13-33)23-18(14-16-8-9-19(28)20(29)15-16)24(35)34(32-23)25-30-21-6-4-5-7-22(21)31-25;26-18-10-7-16(8-11-18)9-12-19-22(17-4-3-13-33(14-17)15-25(27,28)29)32-34(23(19)35)24-30-20-5-1-2-6-21(20)31-24;1-29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h4-5,8-11,13-14,19,32H,6-7,12,15-17H2,1-3H3,(H,30,31);4-9,15,17,32H,10-14H2,1-3H3,(H,30,31);1-2,5-8,10-11,17,32H,3-4,9,12-15H2,(H,30,31);2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27)
InChIKeyCGNHGBXYOFLQAL-UHFFFAOYSA-N
MW1922.16 g/mol
LogP18.59
Rot. Bonds20

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167582108) has the molecular formula C104H112F8N20O8 and a molecular weight of 1922.16 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID167582108
Molecular FormulaC104H112F8N20O8
Molecular Weight1922.16 g/mol
Exact Mass1920.88
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.CN1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(CC(F)(F)F)C2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C28H32FN5O3.C27H29F2N5O3.C25H25F4N5O.C24H26FN5O/c1-28(2,3)37-27(36)33-16-6-7-19(17-33)24-21(15-12-18-10-13-20(29)14-11-18)25(35)34(32-24)26-30-22-8-4-5-9-23(22)31-26;1-27(2,3)37-26(36)33-12-10-17(11-13-33)23-18(14-16-8-9-19(28)20(29)15-16)24(35)34(32-23)25-30-21-6-4-5-7-22(21)31-25;26-18-10-7-16(8-11-18)9-12-19-22(17-4-3-13-33(14-17)15-25(27,28)29)32-34(23(19)35)24-30-20-5-1-2-6-21(20)31-24;1-29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h4-5,8-11,13-14,19,32H,6-7,12,15-17H2,1-3H3,(H,30,31);4-9,15,17,32H,10-14H2,1-3H3,(H,30,31);1-2,5-8,10-11,17,32H,3-4,9,12-15H2,(H,30,31);2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27)
InChIKeyCGNHGBXYOFLQAL-UHFFFAOYSA-N
XLogP18.59
TPSA331.44 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001922.16
LogP ≤ 518.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146568884
tert-butyl 4-[2-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 146569055
tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569098
tert-butyl 2-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 153567790
tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 155925448
tert-butyl 6-[1-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-hydroxy-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163201709
tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 155925084
tert-butyl (2S)-2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 146568886
tert-butyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 146568922
tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 146569105
tert-butyl (1S,5R)-6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146569149
tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 153567800

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167582108) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2Cc2ccc(F)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.CN1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(CC(F)(F)F)C2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is CGNHGBXYOFLQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3.C27H29F2N5O3.C25H25F4N5O.C24H26FN5O/c1-28(2,3)37-27(36)33-16-6-7-19(17-33)24-21(15-12-18-10-13-20(29)14-11-18)25(35)34(32-24)26-30-22-8-4-5-9-23(22)31-26;1-27(2,3)37-26(36)33-12-10-17(11-13-33)23-18(14-16-8-9-19(28)20(29)15-16)24(35)34(32-23)25-30-21-6-4-5-7-22(21)31-25;26-18-10-7-16(8-11-18)9-12-19-22(17-4-3-13-33(14-17)15-25(27,28)29)32-34(23(19)35)24-30-20-5-1-2-6-21(20)31-24;1-29-14-12-17(13-15-29)22-19(11-8-16-6-9-18(25)10-7-16)23(31)30(28-22)24-26-20-4-2-3-5-21(20)27-24/h4-5,8-11,13-14,19,32H,6-7,12,15-17H2,1-3H3,(H,30,31);4-9,15,17,32H,10-14H2,1-3H3,(H,30,31);1-2,5-8,10-11,17,32H,3-4,9,12-15H2,(H,30,31);2-7,9-10,17,28H,8,11-15H2,1H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1922.16 g/mol, XLogP of 18.59, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167582108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).