(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C20H23F4N3O — CID 10203194

IUPAC(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C1(Cc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H23F4N3O/c21-15-9-16(11-25)27(12-15)18(28)17(26)19(7-1-2-8-19)10-13-3-5-14(6-4-13)20(22,23)24/h3-6,15-17H,1-2,7-10,12,26H2/t15-,16-,17+/m0/s1
InChIKeyLEJYDQXESDLUKD-YESZJQIVSA-N
MW397.42 g/mol
LogP3.60
Rot. Bonds4

About (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10203194) has the molecular formula C20H23F4N3O and a molecular weight of 397.42 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10203194
Molecular FormulaC20H23F4N3O
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C1(Cc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H23F4N3O/c21-15-9-16(11-25)27(12-15)18(28)17(26)19(7-1-2-8-19)10-13-3-5-14(6-4-13)20(22,23)24/h3-6,15-17H,1-2,7-10,12,26H2/t15-,16-,17+/m0/s1
InChIKeyLEJYDQXESDLUKD-YESZJQIVSA-N
XLogP3.60
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
CID 25099069
(2S)-1-[(2R)-2-amino-3-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butanoyl]-4-(fluoromethyl)pyrrolidine-2-carbonitrile
CID 142202103
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
(4-tert-butylphenyl)methyl 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 143086784
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58857934

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10203194) is (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C1(Cc2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is LEJYDQXESDLUKD-YESZJQIVSA-N. The full InChI is InChI=1S/C20H23F4N3O/c21-15-9-16(11-25)27(12-15)18(28)17(26)19(7-1-2-8-19)10-13-3-5-14(6-4-13)20(22,23)24/h3-6,15-17H,1-2,7-10,12,26H2/t15-,16-,17+/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 397.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-2-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10203194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).