(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C42H40FN3O3S — CID 87549424

IUPAC(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C42H40FN3O3S/c1-3-10-39-45-40-28(2)21-33(41(47)44-35(27-50)23-29-11-5-4-6-12-29)24-38(40)46(39)25-30-17-19-32(20-18-30)36-15-7-8-16-37(36)42(48)49-26-31-13-9-14-34(43)22-31/h4-9,11-22,24,35,50H,3,10,23,25-27H2,1-2H3,(H,44,47)/t35-/m1/s1
InChIKeyKLOJVJZLVUQYMG-PGUFJCEWSA-N
MW685.87 g/mol
LogP8.78
Rot. Bonds13

About (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 87549424) has the molecular formula C42H40FN3O3S and a molecular weight of 685.87 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID87549424
Molecular FormulaC42H40FN3O3S
Molecular Weight685.87 g/mol
Exact Mass685.28
IUPAC Name(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2cccc(F)c2)cc1
InChIInChI=1S/C42H40FN3O3S/c1-3-10-39-45-40-28(2)21-33(41(47)44-35(27-50)23-29-11-5-4-6-12-29)24-38(40)46(39)25-30-17-19-32(20-18-30)36-15-7-8-16-37(36)42(48)49-26-31-13-9-14-34(43)22-31/h4-9,11-22,24,35,50H,3,10,23,25-27H2,1-2H3,(H,44,47)/t35-/m1/s1
InChIKeyKLOJVJZLVUQYMG-PGUFJCEWSA-N
XLogP8.78
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 87549424) is (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is KLOJVJZLVUQYMG-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H40FN3O3S/c1-3-10-39-45-40-28(2)21-33(41(47)44-35(27-50)23-29-11-5-4-6-12-29)24-38(40)46(39)25-30-17-19-32(20-18-30)36-15-7-8-16-37(36)42(48)49-26-31-13-9-14-34(43)22-31/h4-9,11-22,24,35,50H,3,10,23,25-27H2,1-2H3,(H,44,47)/t35-/m1/s1.
What are the key properties of (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
(3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 685.87 g/mol, XLogP of 8.78, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 87549424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).