2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid

C25H29FN4O3 — CID 118311126

IUPAC2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(F)cc3)nc3cc(C(=O)NCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H29FN4O3/c1-15-10-19(13-25(2,3)12-15)30-21-9-4-16(23(33)27-14-22(31)32)11-20(21)29-24(30)28-18-7-5-17(26)6-8-18/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,27,33)(H,28,29)(H,31,32)/t15-,19+/m1/s1
InChIKeySNUCKBYCIIYKRE-BEFAXECRSA-N
MW452.53 g/mol
LogP5.12
Rot. Bonds6

About 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid

2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid (PubChem CID 118311126) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid
PubChem CID118311126
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(F)cc3)nc3cc(C(=O)NCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H29FN4O3/c1-15-10-19(13-25(2,3)12-15)30-21-9-4-16(23(33)27-14-22(31)32)11-20(21)29-24(30)28-18-7-5-17(26)6-8-18/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,27,33)(H,28,29)(H,31,32)/t15-,19+/m1/s1
InChIKeySNUCKBYCIIYKRE-BEFAXECRSA-N
XLogP5.12
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid (CID 118311126) is 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid is C[C@@H]1C[C@H](n2c(Nc3ccc(F)cc3)nc3cc(C(=O)NCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid?
The InChIKey is SNUCKBYCIIYKRE-BEFAXECRSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15-10-19(13-25(2,3)12-15)30-21-9-4-16(23(33)27-14-22(31)32)11-20(21)29-24(30)28-18-7-5-17(26)6-8-18/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,27,33)(H,28,29)(H,31,32)/t15-,19+/m1/s1.
What are the key properties of 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid?
2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid has a molecular weight of 452.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoroanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).