N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide

C19H14ClF3N2O2 — CID 124907083

IUPACN-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H14ClF3N2O2/c20-12-7-5-11(6-8-12)16(9-19(21,22)23)25-18(27)15-10-24-17(26)14-4-2-1-3-13(14)15/h1-8,10,16H,9H2,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyVTVLTFZPRPKZQI-INIZCTEOSA-N
MW394.78 g/mol
LogP4.61
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 124907083) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID124907083
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC NameN-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H14ClF3N2O2/c20-12-7-5-11(6-8-12)16(9-19(21,22)23)25-18(27)15-10-24-17(26)14-4-2-1-3-13(14)15/h1-8,10,16H,9H2,(H,24,26)(H,25,27)/t16-/m0/s1
InChIKeyVTVLTFZPRPKZQI-INIZCTEOSA-N
XLogP4.61
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 124907083) is N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is VTVLTFZPRPKZQI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c20-12-7-5-11(6-8-12)16(9-19(21,22)23)25-18(27)15-10-24-17(26)14-4-2-1-3-13(14)15/h1-8,10,16H,9H2,(H,24,26)(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 394.78 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)-3,3,3-trifluoropropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 124907083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).