trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid

C27H24FN3O3 — CID 67147297

IUPACtrans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C27H24FN3O3/c1-27(25(33)34)14-4-5-19(27)24(32)17-10-8-16(9-11-17)18-12-13-21(20(28)15-18)29-26-30-22-6-2-3-7-23(22)31-26/h2-3,6-13,15,19H,4-5,14H2,1H3,(H,33,34)(H2,29,30,31)/t19-,27+/m0/s1
InChIKeyOMHOQLAIAVDVTA-UZTOHYMASA-N
MW457.51 g/mol
LogP6.19
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 67147297) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID67147297
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Nametrans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C27H24FN3O3/c1-27(25(33)34)14-4-5-19(27)24(32)17-10-8-16(9-11-17)18-12-13-21(20(28)15-18)29-26-30-22-6-2-3-7-23(22)31-26/h2-3,6-13,15,19H,4-5,14H2,1H3,(H,33,34)(H2,29,30,31)/t19-,27+/m0/s1
InChIKeyOMHOQLAIAVDVTA-UZTOHYMASA-N
XLogP6.19
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid (CID 67147297) is trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is OMHOQLAIAVDVTA-UZTOHYMASA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-27(25(33)34)14-4-5-19(27)24(32)17-10-8-16(9-11-17)18-12-13-21(20(28)15-18)29-26-30-22-6-2-3-7-23(22)31-26/h2-3,6-13,15,19H,4-5,14H2,1H3,(H,33,34)(H2,29,30,31)/t19-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 67147297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).