(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid

C25H24ClF3N2O5 — CID 168751601

IUPAC(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H24ClF3N2O5/c1-4-24(2,3)21(23(33)34)31-22(32)17-10-7-15-12-30-19(26)11-18(15)20(17)35-13-14-5-8-16(9-6-14)36-25(27,28)29/h5-12,21H,4,13H2,1-3H3,(H,31,32)(H,33,34)/t21-/m1/s1
InChIKeyWNCZZDRFGRMIKL-OAQYLSRUSA-N
MW524.92 g/mol
LogP5.99
Rot. Bonds9

About (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid

(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid (PubChem CID 168751601) has the molecular formula C25H24ClF3N2O5 and a molecular weight of 524.92 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
PubChem CID168751601
Molecular FormulaC25H24ClF3N2O5
Molecular Weight524.92 g/mol
Exact Mass524.13
IUPAC Name(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C25H24ClF3N2O5/c1-4-24(2,3)21(23(33)34)31-22(32)17-10-7-15-12-30-19(26)11-18(15)20(17)35-13-14-5-8-16(9-6-14)36-25(27,28)29/h5-12,21H,4,13H2,1-3H3,(H,31,32)(H,33,34)/t21-/m1/s1
InChIKeyWNCZZDRFGRMIKL-OAQYLSRUSA-N
XLogP5.99
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751714
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid
CID 156751414
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 168751813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid (CID 168751601) is (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid is CCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The InChIKey is WNCZZDRFGRMIKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24ClF3N2O5/c1-4-24(2,3)21(23(33)34)31-22(32)17-10-7-15-12-30-19(26)11-18(15)20(17)35-13-14-5-8-16(9-6-14)36-25(27,28)29/h5-12,21H,4,13H2,1-3H3,(H,31,32)(H,33,34)/t21-/m1/s1.
What are the key properties of (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid has a molecular weight of 524.92 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 168751601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).