2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H37ClFN3O4 — CID 11845986

IUPAC2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIInChI=1S/C38H37ClFN3O4/c1-23(2)42(24(3)44)30-14-16-32(25-9-12-28(39)13-10-25)27(19-30)22-47-31-15-17-33(34(40)21-31)37-41-35-20-26(38(45)46)11-18-36(35)43(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,45,46)
InChIKeyPOVCNXAUBXAKLO-UHFFFAOYSA-N
MW654.18 g/mol
LogP9.71
Rot. Bonds9

About 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845986) has the molecular formula C38H37ClFN3O4 and a molecular weight of 654.18 g/mol. Its IUPAC name is 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845986
Molecular FormulaC38H37ClFN3O4
Molecular Weight654.18 g/mol
Exact Mass653.25
IUPAC Name2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIInChI=1S/C38H37ClFN3O4/c1-23(2)42(24(3)44)30-14-16-32(25-9-12-28(39)13-10-25)27(19-30)22-47-31-15-17-33(34(40)21-31)37-41-35-20-26(38(45)46)11-18-36(35)43(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,45,46)
InChIKeyPOVCNXAUBXAKLO-UHFFFAOYSA-N
XLogP9.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.18
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845986) is 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)N(c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C.
What is the InChIKey of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is POVCNXAUBXAKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClFN3O4/c1-23(2)42(24(3)44)30-14-16-32(25-9-12-28(39)13-10-25)27(19-30)22-47-31-15-17-33(34(40)21-31)37-41-35-20-26(38(45)46)11-18-36(35)43(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,45,46).
What are the key properties of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 654.18 g/mol, XLogP of 9.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).