2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

C33H37Cl2F7N6O2 — CID 88539190

IUPAC2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C33H37Cl2F7N6O2/c1-31(2,36)29(50)43-16-17-4-9-22(34)27(26(17)35)46-30-45-23-14-21(28(49)44-20-7-5-18(6-8-20)32(37,38)39)24(15-25(23)47(30)3)48-12-10-19(11-13-48)33(40,41)42/h4,9,14-15,18-20H,5-8,10-13,16H2,1-3H3,(H,43,50)(H,44,49)(H,45,46)
InChIKeyLHKQUZAYWRCQGC-UHFFFAOYSA-N
MW753.59 g/mol
LogP8.62
Rot. Bonds8

About 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide

2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (PubChem CID 88539190) has the molecular formula C33H37Cl2F7N6O2 and a molecular weight of 753.59 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
PubChem CID88539190
Molecular FormulaC33H37Cl2F7N6O2
Molecular Weight753.59 g/mol
Exact Mass752.22
IUPAC Name2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(C(F)(F)F)CC3)cc21
InChIInChI=1S/C33H37Cl2F7N6O2/c1-31(2,36)29(50)43-16-17-4-9-22(34)27(26(17)35)46-30-45-23-14-21(28(49)44-20-7-5-18(6-8-20)32(37,38)39)24(15-25(23)47(30)3)48-12-10-19(11-13-48)33(40,41)42/h4,9,14-15,18-20H,5-8,10-13,16H2,1-3H3,(H,43,50)(H,44,49)(H,45,46)
InChIKeyLHKQUZAYWRCQGC-UHFFFAOYSA-N
XLogP8.62
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.59
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide (CID 88539190) is 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CCC(C(F)(F)F)CC3)cc21.
What is the InChIKey of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
The InChIKey is LHKQUZAYWRCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2F7N6O2/c1-31(2,36)29(50)43-16-17-4-9-22(34)27(26(17)35)46-30-45-23-14-21(28(49)44-20-7-5-18(6-8-20)32(37,38)39)24(15-25(23)47(30)3)48-12-10-19(11-13-48)33(40,41)42/h4,9,14-15,18-20H,5-8,10-13,16H2,1-3H3,(H,43,50)(H,44,49)(H,45,46).
What are the key properties of 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide?
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 753.59 g/mol, XLogP of 8.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 88539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).