N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide

C31H30ClF6N5O2 — CID 118318389

IUPACN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)ccc32)CC(C)(C)C1
InChIInChI=1S/C31H30ClF6N5O2/c1-17-10-21(14-29(2,3)13-17)43-26-9-4-18(27(44)40-16-25-23(32)12-19(15-39-25)30(33,34)35)11-24(26)42-28(43)41-20-5-7-22(8-6-20)45-31(36,37)38/h4-9,11-12,15,17,21H,10,13-14,16H2,1-3H3,(H,40,44)(H,41,42)
InChIKeyRFRYWQFDSZVKAY-UHFFFAOYSA-N
MW654.06 g/mol
LogP9.06
Rot. Bonds7

About N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 118318389) has the molecular formula C31H30ClF6N5O2 and a molecular weight of 654.06 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
PubChem CID118318389
Molecular FormulaC31H30ClF6N5O2
Molecular Weight654.06 g/mol
Exact Mass653.20
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)ccc32)CC(C)(C)C1
InChIInChI=1S/C31H30ClF6N5O2/c1-17-10-21(14-29(2,3)13-17)43-26-9-4-18(27(44)40-16-25-23(32)12-19(15-39-25)30(33,34)35)11-24(26)42-28(43)41-20-5-7-22(8-6-20)45-31(36,37)38/h4-9,11-12,15,17,21H,10,13-14,16H2,1-3H3,(H,40,44)(H,41,42)
InChIKeyRFRYWQFDSZVKAY-UHFFFAOYSA-N
XLogP9.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.06
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide (CID 118318389) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide is CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NCc4ncc(C(F)(F)F)cc4Cl)ccc32)CC(C)(C)C1.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
The InChIKey is RFRYWQFDSZVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF6N5O2/c1-17-10-21(14-29(2,3)13-17)43-26-9-4-18(27(44)40-16-25-23(32)12-19(15-39-25)30(33,34)35)11-24(26)42-28(43)41-20-5-7-22(8-6-20)45-31(36,37)38/h4-9,11-12,15,17,21H,10,13-14,16H2,1-3H3,(H,40,44)(H,41,42).
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide?
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 654.06 g/mol, XLogP of 9.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118318389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).