[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C22H22ClF2N3O3 — CID 16625088

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H22ClF2N3O3/c1-3-13(2)19(27-20(29)14-8-10-15(23)11-9-14)21(30)31-12-18-26-16-6-4-5-7-17(16)28(18)22(24)25/h4-11,13,19,22H,3,12H2,1-2H3,(H,27,29)/t13-,19-/m0/s1
InChIKeyIRJKMVSXWHVCRG-DJJJIMSYSA-N
MW449.89 g/mol
LogP4.97
Rot. Bonds8

About [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 16625088) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID16625088
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H22ClF2N3O3/c1-3-13(2)19(27-20(29)14-8-10-15(23)11-9-14)21(30)31-12-18-26-16-6-4-5-7-17(16)28(18)22(24)25/h4-11,13,19,22H,3,12H2,1-2H3,(H,27,29)/t13-,19-/m0/s1
InChIKeyIRJKMVSXWHVCRG-DJJJIMSYSA-N
XLogP4.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 16624269
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 95152294
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 25405404
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 32739273
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 16625060
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16625178
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 42936709
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 16625088) is [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is IRJKMVSXWHVCRG-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c1-3-13(2)19(27-20(29)14-8-10-15(23)11-9-14)21(30)31-12-18-26-16-6-4-5-7-17(16)28(18)22(24)25/h4-11,13,19,22H,3,12H2,1-2H3,(H,27,29)/t13-,19-/m0/s1.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 449.89 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 16625088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).