2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate

C83H80F5N15O8S — CID 167683968

IUPAC2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCn1cc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)ccc1=O.O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)C3CCCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H28F3N5O3.C28H32FN5O3S.C24H20FN5O2/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21;29-21-12-9-19(10-13-21)11-14-23-26(20-15-17-33(18-16-20)38(36,37)22-5-1-2-6-22)32-34(27(23)35)28-30-24-7-3-4-8-25(24)31-28;1-29-14-16(9-13-21(29)31)22-18(12-8-15-6-10-17(25)11-7-15)23(32)30(28-22)24-26-19-4-2-3-5-20(19)27-24/h1-13,20,37H,14-19H2,(H,35,36);3-4,7-10,12-13,20,22,32H,1-2,5-6,11,14-18H2,(H,30,31);2-7,9-11,13-14,28H,8,12H2,1H3,(H,26,27)
InChIKeyYPTLHLTXHPUIOH-UHFFFAOYSA-N
MW1542.71 g/mol
LogP14.07
Rot. Bonds18

About 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 167683968) has the molecular formula C83H80F5N15O8S and a molecular weight of 1542.71 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
PubChem CID167683968
Molecular FormulaC83H80F5N15O8S
Molecular Weight1542.71 g/mol
Exact Mass1541.60
IUPAC Name2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESCn1cc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)ccc1=O.O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)C3CCCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C31H28F3N5O3.C28H32FN5O3S.C24H20FN5O2/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21;29-21-12-9-19(10-13-21)11-14-23-26(20-15-17-33(18-16-20)38(36,37)22-5-1-2-6-22)32-34(27(23)35)28-30-24-7-3-4-8-25(24)31-28;1-29-14-16(9-13-21(29)31)22-18(12-8-15-6-10-17(25)11-7-15)23(32)30(28-22)24-26-19-4-2-3-5-20(19)27-24/h1-13,20,37H,14-19H2,(H,35,36);3-4,7-10,12-13,20,22,32H,1-2,5-6,11,14-18H2,(H,30,31);2-7,9-11,13-14,28H,8,12H2,1H3,(H,26,27)
InChIKeyYPTLHLTXHPUIOH-UHFFFAOYSA-N
XLogP14.07
TPSA288.33 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.71
LogP ≤ 514.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate (CID 167683968) is 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate is Cn1cc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)ccc1=O.O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)C3CCCC3)CC2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YPTLHLTXHPUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3.C28H32FN5O3S.C24H20FN5O2/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21;29-21-12-9-19(10-13-21)11-14-23-26(20-15-17-33(18-16-20)38(36,37)22-5-1-2-6-22)32-34(27(23)35)28-30-24-7-3-4-8-25(24)31-28;1-29-14-16(9-13-21(29)31)22-18(12-8-15-6-10-17(25)11-7-15)23(32)30(28-22)24-26-19-4-2-3-5-20(19)27-24/h1-13,20,37H,14-19H2,(H,35,36);3-4,7-10,12-13,20,22,32H,1-2,5-6,11,14-18H2,(H,30,31);2-7,9-11,13-14,28H,8,12H2,1H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1542.71 g/mol, XLogP of 14.07, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167683968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).