2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide

C21H19ClF3N3O3 — CID 87774766

IUPAC2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide
SMILESNC[C@H](C=O)N1CC(=O)c2c(cccc2C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-5-4-12(6-16(17)21(23,24)25)8-27-20(31)15-3-1-2-13-9-28(14(7-26)11-29)10-18(30)19(13)15/h1-6,11,14H,7-10,26H2,(H,27,31)/t14-/m1/s1
InChIKeyFKBCSFAJZPTTBH-CQSZACIVSA-N
MW453.85 g/mol
LogP2.81
Rot. Bonds6

About 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide

2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide (PubChem CID 87774766) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide
PubChem CID87774766
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide
SMILESNC[C@H](C=O)N1CC(=O)c2c(cccc2C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19ClF3N3O3/c22-17-5-4-12(6-16(17)21(23,24)25)8-27-20(31)15-3-1-2-13-9-28(14(7-26)11-29)10-18(30)19(13)15/h1-6,11,14H,7-10,26H2,(H,27,31)/t14-/m1/s1
InChIKeyFKBCSFAJZPTTBH-CQSZACIVSA-N
XLogP2.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide?
The IUPAC name of 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide (CID 87774766) is 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide is NC[C@H](C=O)N1CC(=O)c2c(cccc2C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide?
The InChIKey is FKBCSFAJZPTTBH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-17-5-4-12(6-16(17)21(23,24)25)8-27-20(31)15-3-1-2-13-9-28(14(7-26)11-29)10-18(30)19(13)15/h1-6,11,14H,7-10,26H2,(H,27,31)/t14-/m1/s1.
What are the key properties of 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide?
2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-amino-3-oxopropan-2-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 87774766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).