N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide

C27H31F3N4O2 — CID 118311129

IUPACN-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(NC(=O)C4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O2/c1-16-12-20(15-26(2,3)14-16)34-23-11-8-19(31-24(35)17-4-5-17)13-22(23)33-25(34)32-18-6-9-21(10-7-18)36-27(28,29)30/h6-11,13,16-17,20H,4-5,12,14-15H2,1-3H3,(H,31,35)(H,32,33)/t16-,20+/m0/s1
InChIKeyLTLHOIXXQXZLPC-OXJNMPFZSA-N
MW500.57 g/mol
LogP7.41
Rot. Bonds6

About N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide

N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide (PubChem CID 118311129) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
PubChem CID118311129
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC NameN-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(NC(=O)C4CC4)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F3N4O2/c1-16-12-20(15-26(2,3)14-16)34-23-11-8-19(31-24(35)17-4-5-17)13-22(23)33-25(34)32-18-6-9-21(10-7-18)36-27(28,29)30/h6-11,13,16-17,20H,4-5,12,14-15H2,1-3H3,(H,31,35)(H,32,33)/t16-,20+/m0/s1
InChIKeyLTLHOIXXQXZLPC-OXJNMPFZSA-N
XLogP7.41
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide (CID 118311129) is N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(NC(=O)C4CC4)ccc32)CC(C)(C)C1.
What is the InChIKey of N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide?
The InChIKey is LTLHOIXXQXZLPC-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-16-12-20(15-26(2,3)14-16)34-23-11-8-19(31-24(35)17-4-5-17)13-22(23)33-25(34)32-18-6-9-21(10-7-18)36-27(28,29)30/h6-11,13,16-17,20H,4-5,12,14-15H2,1-3H3,(H,31,35)(H,32,33)/t16-,20+/m0/s1.
What are the key properties of N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide?
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide has a molecular weight of 500.57 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118311129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).