(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide

C14H16F4N2O3 — CID 100693227

IUPAC(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)N2CC[C@H](O)C2)C(F)(F)F)cc1F
InChIInChI=1S/C14H16F4N2O3/c1-23-11-3-2-8(6-10(11)15)12(14(16,17)18)19-13(22)20-5-4-9(21)7-20/h2-3,6,9,12,21H,4-5,7H2,1H3,(H,19,22)/t9-,12+/m0/s1
InChIKeyLCQFTYLAAAPOLJ-JOYOIKCWSA-N
MW336.29 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide

(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 100693227) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
PubChem CID100693227
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)N2CC[C@H](O)C2)C(F)(F)F)cc1F
InChIInChI=1S/C14H16F4N2O3/c1-23-11-3-2-8(6-10(11)15)12(14(16,17)18)19-13(22)20-5-4-9(21)7-20/h2-3,6,9,12,21H,4-5,7H2,1H3,(H,19,22)/t9-,12+/m0/s1
InChIKeyLCQFTYLAAAPOLJ-JOYOIKCWSA-N
XLogP2.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 119034624
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 129423824
4-cyano-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 99700467
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474
(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 121321363
N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 140781112
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide (CID 100693227) is (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide is COc1ccc([C@@H](NC(=O)N2CC[C@H](O)C2)C(F)(F)F)cc1F.
What is the InChIKey of (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is LCQFTYLAAAPOLJ-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-23-11-3-2-8(6-10(11)15)12(14(16,17)18)19-13(22)20-5-4-9(21)7-20/h2-3,6,9,12,21H,4-5,7H2,1H3,(H,19,22)/t9-,12+/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 336.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 100693227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).