N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H31F3N6O3 — CID 140914042

IUPACN-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCNCC4)c32)C1
InChIInChI=1S/C28H31F3N6O3/c1-2-24(38)36-15-4-3-6-19(17-36)37-25-21(7-5-8-22(25)40-20-10-12-32-13-11-20)34-27(37)35-26(39)18-9-14-33-23(16-18)28(29,30)31/h2,5,7-9,14,16,19-20,32H,1,3-4,6,10-13,15,17H2,(H,34,35,39)
InChIKeyQBFGJDUIFUPTHZ-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.57
Rot. Bonds6

About N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 140914042) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID140914042
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC NameN-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCNCC4)c32)C1
InChIInChI=1S/C28H31F3N6O3/c1-2-24(38)36-15-4-3-6-19(17-36)37-25-21(7-5-8-22(25)40-20-10-12-32-13-11-20)34-27(37)35-26(39)18-9-14-33-23(16-18)28(29,30)31/h2,5,7-9,14,16,19-20,32H,1,3-4,6,10-13,15,17H2,(H,34,35,39)
InChIKeyQBFGJDUIFUPTHZ-UHFFFAOYSA-N
XLogP4.57
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
N-[7-(1-cyclopropylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,3-dideuterio-6-(trifluoromethyl)pyridine-4-carboxamide
CID 129279449
N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 146513070
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
N-[7-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914012
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 144927400
N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 118401999
tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 175296021
2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 118401984
N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 154032220

Frequently Asked Questions

What is the IUPAC name of N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 140914042) is N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCNCC4)c32)C1.
What is the InChIKey of N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is QBFGJDUIFUPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-2-24(38)36-15-4-3-6-19(17-36)37-25-21(7-5-8-22(25)40-20-10-12-32-13-11-20)34-27(37)35-26(39)18-9-14-33-23(16-18)28(29,30)31/h2,5,7-9,14,16,19-20,32H,1,3-4,6,10-13,15,17H2,(H,34,35,39).
What are the key properties of N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 140914042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).