2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C34H32FN3O3 — CID 57380649

IUPAC2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H32FN3O3/c1-3-6-31-37-32-22(2)19-26(33(39)36-18-17-23-11-15-27(35)16-12-23)20-30(32)38(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)34(40)41/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,36,39)(H,40,41)
InChIKeySGICQOPXUHBZIZ-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.82
Rot. Bonds10

About 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57380649) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID57380649
Molecular FormulaC34H32FN3O3
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC Name2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H32FN3O3/c1-3-6-31-37-32-22(2)19-26(33(39)36-18-17-23-11-15-27(35)16-12-23)20-30(32)38(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)34(40)41/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,36,39)(H,40,41)
InChIKeySGICQOPXUHBZIZ-UHFFFAOYSA-N
XLogP6.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 57380649) is 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SGICQOPXUHBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O3/c1-3-6-31-37-32-22(2)19-26(33(39)36-18-17-23-11-15-27(35)16-12-23)20-30(32)38(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)34(40)41/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 549.65 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57380649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).