methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate

C22H23F2NO4 — CID 97312116

IUPACmethyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C(=O)c1ccc(-c2ccc(OC)cc2F)cc1F)C1CC1
InChIInChI=1S/C22H23F2NO4/c1-13(22(27)29-3)12-25(15-5-6-15)21(26)18-8-4-14(10-19(18)23)17-9-7-16(28-2)11-20(17)24/h4,7-11,13,15H,5-6,12H2,1-3H3/t13-/m0/s1
InChIKeyZSGFTNRNHRSVKH-ZDUSSCGKSA-N
MW403.43 g/mol
LogP4.05
Rot. Bonds7

About methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate

methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate (PubChem CID 97312116) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate
PubChem CID97312116
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namemethyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C(=O)c1ccc(-c2ccc(OC)cc2F)cc1F)C1CC1
InChIInChI=1S/C22H23F2NO4/c1-13(22(27)29-3)12-25(15-5-6-15)21(26)18-8-4-14(10-19(18)23)17-9-7-16(28-2)11-20(17)24/h4,7-11,13,15H,5-6,12H2,1-3H3/t13-/m0/s1
InChIKeyZSGFTNRNHRSVKH-ZDUSSCGKSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzamide
CID 119476668
2-fluoro-4-(2-fluoro-4-methoxyphenyl)-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828496
2-[cyclopropyl-[2-fluoro-4-(4-methoxyphenyl)benzoyl]amino]propanoic acid
CID 119202322
N-(4-aminocyclohexyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 103807666
N-(2-aminopropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885366
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzamide;hydrochloride
CID 119523159
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]methanone
CID 120815659
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2,4-difluorobenzamide
CID 33078367
ethyl 3-[cyclopropyl-(4-methoxybenzoyl)amino]-2-methylpropanoate
CID 84559994
2-fluoro-4-(4-methoxyphenyl)-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825125
2-fluoro-4-methoxy-N-methyl-N-(2-methylbutyl)benzamide
CID 113234175
2-amino-N-cyclopropyl-5-methoxy-N-(3-methylbutyl)benzamide
CID 61105374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate (CID 97312116) is methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C(=O)c1ccc(-c2ccc(OC)cc2F)cc1F)C1CC1.
What is the InChIKey of methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate?
The InChIKey is ZSGFTNRNHRSVKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-13(22(27)29-3)12-25(15-5-6-15)21(26)18-8-4-14(10-19(18)23)17-9-7-16(28-2)11-20(17)24/h4,7-11,13,15H,5-6,12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate?
methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate has a molecular weight of 403.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[cyclopropyl-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 97312116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).