(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid

C19H16ClF3N2O3 — CID 66624928

IUPAC(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid
SMILESCc1c(N[C@@H](C(=O)O)[C@H](OCc2ccccc2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClF3N2O3/c1-11-14(8-7-13(9-24)15(11)20)25-16(18(26)27)17(19(21,22)23)28-10-12-5-3-2-4-6-12/h2-8,16-17,25H,10H2,1H3,(H,26,27)/t16-,17+/m1/s1
InChIKeyMHVBKUPZOGJNTM-SJORKVTESA-N
MW412.80 g/mol
LogP4.53
Rot. Bonds7

About (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid

(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid (PubChem CID 66624928) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid
PubChem CID66624928
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid
SMILESCc1c(N[C@@H](C(=O)O)[C@H](OCc2ccccc2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClF3N2O3/c1-11-14(8-7-13(9-24)15(11)20)25-16(18(26)27)17(19(21,22)23)28-10-12-5-3-2-4-6-12/h2-8,16-17,25H,10H2,1H3,(H,26,27)/t16-,17+/m1/s1
InChIKeyMHVBKUPZOGJNTM-SJORKVTESA-N
XLogP4.53
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid with MolForge

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Related Compounds

(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
CID 90153277
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane
CID 143706399
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid?
The IUPAC name of (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid (CID 66624928) is (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid is Cc1c(N[C@@H](C(=O)O)[C@H](OCc2ccccc2)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid?
The InChIKey is MHVBKUPZOGJNTM-SJORKVTESA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-11-14(8-7-13(9-24)15(11)20)25-16(18(26)27)17(19(21,22)23)28-10-12-5-3-2-4-6-12/h2-8,16-17,25H,10H2,1H3,(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid?
(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid has a molecular weight of 412.80 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 66624928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).