2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C26H31F2N3O3 — CID 146011551

IUPAC2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C26H31F2N3O3/c1-15-10-18(14-25(2,3)13-15)31-21-12-22(34-5)19(23(32)33)11-20(21)30-24(31)29-17-8-6-16(7-9-17)26(4,27)28/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,29,30)(H,32,33)/t15-,18+/m1/s1
InChIKeyNXNRMBZYCHGADU-QAPCUYQASA-N
MW471.55 g/mol
LogP6.99
Rot. Bonds6

About 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 146011551) has the molecular formula C26H31F2N3O3 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID146011551
Molecular FormulaC26H31F2N3O3
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C26H31F2N3O3/c1-15-10-18(14-25(2,3)13-15)31-21-12-22(34-5)19(23(32)33)11-20(21)30-24(31)29-17-8-6-16(7-9-17)26(4,27)28/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,29,30)(H,32,33)/t15-,18+/m1/s1
InChIKeyNXNRMBZYCHGADU-QAPCUYQASA-N
XLogP6.99
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 146011551) is 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(C(C)(F)F)cc1)n2[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is NXNRMBZYCHGADU-QAPCUYQASA-N. The full InChI is InChI=1S/C26H31F2N3O3/c1-15-10-18(14-25(2,3)13-15)31-21-12-22(34-5)19(23(32)33)11-20(21)30-24(31)29-17-8-6-16(7-9-17)26(4,27)28/h6-9,11-12,15,18H,10,13-14H2,1-5H3,(H,29,30)(H,32,33)/t15-,18+/m1/s1.
What are the key properties of 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)anilino]-6-methoxy-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 146011551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).