4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C22H22F4N2O3 — CID 71186324

IUPAC4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1C[C@H](F)CN1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22F4N2O3/c1-13(15-5-7-16(8-6-15)21(30)31)27-20(29)19-10-18(23)12-28(19)11-14-3-2-4-17(9-14)22(24,25)26/h2-9,13,18-19H,10-12H2,1H3,(H,27,29)(H,30,31)/t13?,18-,19?/m0/s1
InChIKeyHKZMRWSCNXZUOF-SZSCYUJKSA-N
MW438.42 g/mol
LogP4.19
Rot. Bonds6

About 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71186324) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID71186324
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1C[C@H](F)CN1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22F4N2O3/c1-13(15-5-7-16(8-6-15)21(30)31)27-20(29)19-10-18(23)12-28(19)11-14-3-2-4-17(9-14)22(24,25)26/h2-9,13,18-19H,10-12H2,1H3,(H,27,29)(H,30,31)/t13?,18-,19?/m0/s1
InChIKeyHKZMRWSCNXZUOF-SZSCYUJKSA-N
XLogP4.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

[4-[(1S)-1-[[(2R,4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoyl] 4-[(1S)-1-[[(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 118555467
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 170764122
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 90353891
4-[1-[[(3S)-3-(fluoromethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 135361041
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030808
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
cis-(1S,2R)-2-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51968750

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 71186324) is 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)C1C[C@H](F)CN1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HKZMRWSCNXZUOF-SZSCYUJKSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-13(15-5-7-16(8-6-15)21(30)31)27-20(29)19-10-18(23)12-28(19)11-14-3-2-4-17(9-14)22(24,25)26/h2-9,13,18-19H,10-12H2,1H3,(H,27,29)(H,30,31)/t13?,18-,19?/m0/s1.
What are the key properties of 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71186324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).