(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H18ClF3N2O3 — CID 2484122

IUPAC(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H18ClF3N2O3/c25-20-8-4-3-7-19(20)23(32)30-14-16-6-2-1-5-15(16)13-21(30)22(31)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,21H,13-14H2,(H,29,31)/t21-/m0/s1
InChIKeyGEKBAVYJVHQGDE-NRFANRHFSA-N
MW474.87 g/mol
LogP5.44
Rot. Bonds4

About (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2484122) has the molecular formula C24H18ClF3N2O3 and a molecular weight of 474.87 g/mol. Its IUPAC name is (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2484122
Molecular FormulaC24H18ClF3N2O3
Molecular Weight474.87 g/mol
Exact Mass474.10
IUPAC Name(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C24H18ClF3N2O3/c25-20-8-4-3-7-19(20)23(32)30-14-16-6-2-1-5-15(16)13-21(30)22(31)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,21H,13-14H2,(H,29,31)/t21-/m0/s1
InChIKeyGEKBAVYJVHQGDE-NRFANRHFSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2484122) is (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl.
What is the InChIKey of (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GEKBAVYJVHQGDE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18ClF3N2O3/c25-20-8-4-3-7-19(20)23(32)30-14-16-6-2-1-5-15(16)13-21(30)22(31)29-17-9-11-18(12-10-17)33-24(26,27)28/h1-12,21H,13-14H2,(H,29,31)/t21-/m0/s1.
What are the key properties of (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 474.87 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).