(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

C32H33ClF3N3O3 — CID 153418908

IUPAC(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C32H33ClF3N3O3/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H,38,42)(H,40,41)/b37-29+/t25-,31-/m1/s1
InChIKeyRNTVBAXUIGPHRU-DAUYHLRFSA-N
MW600.08 g/mol
LogP7.10
Rot. Bonds10

About (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 153418908) has the molecular formula C32H33ClF3N3O3 and a molecular weight of 600.08 g/mol. Its IUPAC name is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID153418908
Molecular FormulaC32H33ClF3N3O3
Molecular Weight600.08 g/mol
Exact Mass599.22
IUPAC Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C32H33ClF3N3O3/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H,38,42)(H,40,41)/b37-29+/t25-,31-/m1/s1
InChIKeyRNTVBAXUIGPHRU-DAUYHLRFSA-N
XLogP7.10
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.08
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Related Compounds

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid
CID 153418966
[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418913
(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-2-methylpyrrolidine-2-carboxamide
CID 134400641
[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153419001
[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418934
(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrolidine-2-carboxamide
CID 134400602
(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 134400599
methyl (2R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 71204758
[2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418936
(2R)-N-(2-benzoyl-5-methylphenyl)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carboxamide
CID 134400612
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 153418908) is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is RNTVBAXUIGPHRU-DAUYHLRFSA-N. The full InChI is InChI=1S/C32H33ClF3N3O3/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H,38,42)(H,40,41)/b37-29+/t25-,31-/m1/s1.
What are the key properties of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 600.08 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 153418908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).