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

C28H29F3N6O3 — CID 134278349

IUPACN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-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](c4ccccc4)C3)cc2n1C
InChIInChI=1S/C28H29F3N6O3/c1-16-12-18(13-21-24(16)33-27(40-4)35(21)2)26(39)37-11-10-20(19(15-37)17-8-6-5-7-9-17)32-25(38)22-14-23(28(29,30)31)34-36(22)3/h5-9,12-14,19-20H,10-11,15H2,1-4H3,(H,32,38)/t19-,20-/m1/s1
InChIKeyRKTPRRNGIASJCY-WOJBJXKFSA-N
MW554.57 g/mol
LogP4.07
Rot. Bonds5

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

N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 134278349) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID134278349
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC NameN-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-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](c4ccccc4)C3)cc2n1C
InChIInChI=1S/C28H29F3N6O3/c1-16-12-18(13-21-24(16)33-27(40-4)35(21)2)26(39)37-11-10-20(19(15-37)17-8-6-5-7-9-17)32-25(38)22-14-23(28(29,30)31)34-36(22)3/h5-9,12-14,19-20H,10-11,15H2,1-4H3,(H,32,38)/t19-,20-/m1/s1
InChIKeyRKTPRRNGIASJCY-WOJBJXKFSA-N
XLogP4.07
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 134278349) is N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-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](c4ccccc4)C3)cc2n1C.
What is the InChIKey of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RKTPRRNGIASJCY-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-16-12-18(13-21-24(16)33-27(40-4)35(21)2)26(39)37-11-10-20(19(15-37)17-8-6-5-7-9-17)32-25(38)22-14-23(28(29,30)31)34-36(22)3/h5-9,12-14,19-20H,10-11,15H2,1-4H3,(H,32,38)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 134278349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).