(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid

C21H28ClF3N2O6 — CID 69068779

IUPAC(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)c1cccc(CN(C2CCCC2)[C@H]2CCNC2)c1Cl.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C17H22ClF3N2.C4H6O6/c18-16-12(4-3-7-15(16)17(19,20)21)11-23(13-5-1-2-6-13)14-8-9-22-10-14;5-1(3(7)8)2(6)4(9)10/h3-4,7,13-14,22H,1-2,5-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m00/s1
InChIKeyGOKVFQDFKSWEKA-RPRRWMTBSA-N
MW496.91 g/mol
LogP2.34
Rot. Bonds7

About (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid

(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid (PubChem CID 69068779) has the molecular formula C21H28ClF3N2O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
PubChem CID69068779
Molecular FormulaC21H28ClF3N2O6
Molecular Weight496.91 g/mol
Exact Mass496.16
IUPAC Name(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
SMILESFC(F)(F)c1cccc(CN(C2CCCC2)[C@H]2CCNC2)c1Cl.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C17H22ClF3N2.C4H6O6/c18-16-12(4-3-7-15(16)17(19,20)21)11-23(13-5-1-2-6-13)14-8-9-22-10-14;5-1(3(7)8)2(6)4(9)10/h3-4,7,13-14,22H,1-2,5-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m00/s1
InChIKeyGOKVFQDFKSWEKA-RPRRWMTBSA-N
XLogP2.34
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69061108
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063680
(3S)-N-cyclohexyl-N-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-amine
CID 11278131
N-cyclopentyl-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 69171921
2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068331
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068332
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69064329
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69062092
1-[(2-chloro-3-methylphenyl)methyl]-2-[(3S)-pyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)hydrazine;2,3-dihydroxybutanedioic acid
CID 69059048
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 69067470
(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
CID 69057609

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid (CID 69068779) is (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid is FC(F)(F)c1cccc(CN(C2CCCC2)[C@H]2CCNC2)c1Cl.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid?
The InChIKey is GOKVFQDFKSWEKA-RPRRWMTBSA-N. The full InChI is InChI=1S/C17H22ClF3N2.C4H6O6/c18-16-12(4-3-7-15(16)17(19,20)21)11-23(13-5-1-2-6-13)14-8-9-22-10-14;5-1(3(7)8)2(6)4(9)10/h3-4,7,13-14,22H,1-2,5-6,8-11H2;1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m00/s1.
What are the key properties of (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid?
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid has a molecular weight of 496.91 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69068779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).