(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C31H31ClF3N3O3 — CID 153418896

IUPAC(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C31H31ClF3N3O3/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H,37,41)(H,39,40)/b36-28+/t26-,30+/m0/s1
InChIKeyPQGNOGTVXLCECI-XIPQJSTESA-N
MW586.05 g/mol
LogP7.23
Rot. Bonds9

About (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 153418896) has the molecular formula C31H31ClF3N3O3 and a molecular weight of 586.05 g/mol. Its IUPAC name is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID153418896
Molecular FormulaC31H31ClF3N3O3
Molecular Weight586.05 g/mol
Exact Mass585.20
IUPAC Name(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C31H31ClF3N3O3/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H,37,41)(H,39,40)/b36-28+/t26-,30+/m0/s1
InChIKeyPQGNOGTVXLCECI-XIPQJSTESA-N
XLogP7.23
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 153418896) is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is PQGNOGTVXLCECI-XIPQJSTESA-N. The full InChI is InChI=1S/C31H31ClF3N3O3/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H,37,41)(H,39,40)/b36-28+/t26-,30+/m0/s1.
What are the key properties of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 586.05 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 153418896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).