2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid

C21H19ClF3N3O2 — CID 59454688

IUPAC2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl
InChIInChI=1S/C21H19ClF3N3O2/c1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25/h2-7,10,16H,8-9,11-13H2,(H,29,30)/t16-/m0/s1
InChIKeyBTPWTSLTBODMHN-INIZCTEOSA-N
MW437.85 g/mol
LogP5.08
Rot. Bonds6

About 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid

2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid (PubChem CID 59454688) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid
PubChem CID59454688
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl
InChIInChI=1S/C21H19ClF3N3O2/c1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25/h2-7,10,16H,8-9,11-13H2,(H,29,30)/t16-/m0/s1
InChIKeyBTPWTSLTBODMHN-INIZCTEOSA-N
XLogP5.08
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride
CID 159562593
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 59454662
(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 59454684
(3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine
CID 59454744
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 59454687
(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59454689
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid (CID 59454688) is 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid is [C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(CC(=O)O)C2)cc1Cl.
What is the InChIKey of 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid?
The InChIKey is BTPWTSLTBODMHN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-26-19-7-6-15(10-18(19)22)28(16-8-9-27(12-16)13-20(29)30)11-14-4-2-3-5-17(14)21(23,24)25/h2-7,10,16H,8-9,11-13H2,(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid?
2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid has a molecular weight of 437.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59454688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).