(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F4N2O3 — CID 120954280

IUPAC(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18F4N2O3/c1-8-3-4-10(17)5-13(8)21-14(23)9(2)22-6-11(15(24)25)12(7-22)16(18,19)20/h3-5,9,11-12H,6-7H2,1-2H3,(H,21,23)(H,24,25)/t9?,11-,12-/m1/s1
InChIKeyVMALESBCDBJAQI-JZXPMDSESA-N
MW362.32 g/mol
LogP2.66
Rot. Bonds4

About (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954280) has the molecular formula C16H18F4N2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954280
Molecular FormulaC16H18F4N2O3
Molecular Weight362.32 g/mol
Exact Mass362.13
IUPAC Name(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)cc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H18F4N2O3/c1-8-3-4-10(17)5-13(8)21-14(23)9(2)22-6-11(15(24)25)12(7-22)16(18,19)20/h3-5,9,11-12H,6-7H2,1-2H3,(H,21,23)(H,24,25)/t9?,11-,12-/m1/s1
InChIKeyVMALESBCDBJAQI-JZXPMDSESA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953830
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
N-(5-fluoro-2-methylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114110
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954521
N-(2-amino-4-fluorophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
CID 106668074
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954404
(2S)-N-(2,4-difluorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249053

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954280) is (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(F)cc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VMALESBCDBJAQI-JZXPMDSESA-N. The full InChI is InChI=1S/C16H18F4N2O3/c1-8-3-4-10(17)5-13(8)21-14(23)9(2)22-6-11(15(24)25)12(7-22)16(18,19)20/h3-5,9,11-12H,6-7H2,1-2H3,(H,21,23)(H,24,25)/t9?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).