4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

C20H21F3N2O2 — CID 122035205

IUPAC4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)13-25-11-17(15-4-2-1-3-5-15)18(12-25)24-10-14-6-8-16(9-7-14)19(26)27/h1-9,17-18,24H,10-13H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyDSASRCZTOOAZBF-ZWKOTPCHSA-N
MW378.39 g/mol
LogP3.50
Rot. Bonds6

About 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122035205) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122035205
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)13-25-11-17(15-4-2-1-3-5-15)18(12-25)24-10-14-6-8-16(9-7-14)19(26)27/h1-9,17-18,24H,10-13H2,(H,26,27)/t17-,18+/m0/s1
InChIKeyDSASRCZTOOAZBF-ZWKOTPCHSA-N
XLogP3.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic 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

tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]carbamate
CID 151294404
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
4-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]benzamide
CID 119107058
(3R,4R)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 7450726
(3S,4S)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 11905043
2,2,2-trifluoro-N-[4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 174715188
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122035205) is 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN[C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is DSASRCZTOOAZBF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)13-25-11-17(15-4-2-1-3-5-15)18(12-25)24-10-14-6-8-16(9-7-14)19(26)27/h1-9,17-18,24H,10-13H2,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 378.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).