N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H28F4N6O3 — CID 134278187

IUPACN-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4cc(C(F)(F)F)nn4C)[C@@H](c4ccc(F)cc4)C3)cc2n1C
InChIInChI=1S/C28H28F4N6O3/c1-15-11-17(12-21-24(15)34-27(41-4)36(21)2)26(40)38-10-9-20(19(14-38)16-5-7-18(29)8-6-16)33-25(39)22-13-23(28(30,31)32)35-37(22)3/h5-8,11-13,19-20H,9-10,14H2,1-4H3,(H,33,39)/t19-,20-/m1/s1
InChIKeyGWZLKNLELROOAL-WOJBJXKFSA-N
MW572.56 g/mol
LogP4.21
Rot. Bonds5

About N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134278187) has the molecular formula C28H28F4N6O3 and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134278187
Molecular FormulaC28H28F4N6O3
Molecular Weight572.56 g/mol
Exact Mass572.22
IUPAC NameN-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4cc(C(F)(F)F)nn4C)[C@@H](c4ccc(F)cc4)C3)cc2n1C
InChIInChI=1S/C28H28F4N6O3/c1-15-11-17(12-21-24(15)34-27(41-4)36(21)2)26(40)38-10-9-20(19(14-38)16-5-7-18(29)8-6-16)33-25(39)22-13-23(28(30,31)32)35-37(22)3/h5-8,11-13,19-20H,9-10,14H2,1-4H3,(H,33,39)/t19-,20-/m1/s1
InChIKeyGWZLKNLELROOAL-WOJBJXKFSA-N
XLogP4.21
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 134278187) is N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4cc(C(F)(F)F)nn4C)[C@@H](c4ccc(F)cc4)C3)cc2n1C.
What is the InChIKey of N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GWZLKNLELROOAL-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H28F4N6O3/c1-15-11-17(12-21-24(15)34-27(41-4)36(21)2)26(40)38-10-9-20(19(14-38)16-5-7-18(29)8-6-16)33-25(39)22-13-23(28(30,31)32)35-37(22)3/h5-8,11-13,19-20H,9-10,14H2,1-4H3,(H,33,39)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-fluorophenyl)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 134278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).