4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C26H32FN3O2 — CID 118318599

IUPAC4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C26H32FN3O2/c1-15(2)17-6-8-18(9-7-17)28-25-29-23-21(11-10-20(22(23)27)24(31)32)30(25)19-12-16(3)13-26(4,5)14-19/h6-11,15-16,19H,12-14H2,1-5H3,(H,28,29)(H,31,32)/t16-,19+/m0/s1
InChIKeyJXUIDNGFNAWSHM-QFBILLFUSA-N
MW437.56 g/mol
LogP7.13
Rot. Bonds5

About 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 118318599) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID118318599
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESCC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)cc1
InChIInChI=1S/C26H32FN3O2/c1-15(2)17-6-8-18(9-7-17)28-25-29-23-21(11-10-20(22(23)27)24(31)32)30(25)19-12-16(3)13-26(4,5)14-19/h6-11,15-16,19H,12-14H2,1-5H3,(H,28,29)(H,31,32)/t16-,19+/m0/s1
InChIKeyJXUIDNGFNAWSHM-QFBILLFUSA-N
XLogP7.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 118318599) is 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is CC(C)c1ccc(Nc2nc3c(F)c(C(=O)O)ccc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)cc1.
What is the InChIKey of 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is JXUIDNGFNAWSHM-QFBILLFUSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-15(2)17-6-8-18(9-7-17)28-25-29-23-21(11-10-20(22(23)27)24(31)32)30(25)19-12-16(3)13-26(4,5)14-19/h6-11,15-16,19H,12-14H2,1-5H3,(H,28,29)(H,31,32)/t16-,19+/m0/s1.
What are the key properties of 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 437.56 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-propan-2-ylanilino)-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118318599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).