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

C26H22ClF3N2O2 — CID 167984989

IUPAC2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N2O2/c1-31(15-17-7-6-10-20(13-17)26(28,29)30)25(34)23-14-18-8-2-3-9-19(18)16-32(23)24(33)21-11-4-5-12-22(21)27/h2-13,23H,14-16H2,1H3
InChIKeySIUWKXJWSJRTEP-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.58
Rot. Bonds4

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

2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167984989) has the molecular formula C26H22ClF3N2O2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167984989
Molecular FormulaC26H22ClF3N2O2
Molecular Weight486.92 g/mol
Exact Mass486.13
IUPAC Name2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N2O2/c1-31(15-17-7-6-10-20(13-17)26(28,29)30)25(34)23-14-18-8-2-3-9-19(18)16-32(23)24(33)21-11-4-5-12-22(21)27/h2-13,23H,14-16H2,1H3
InChIKeySIUWKXJWSJRTEP-UHFFFAOYSA-N
XLogP5.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167984989) is 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SIUWKXJWSJRTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O2/c1-31(15-17-7-6-10-20(13-17)26(28,29)30)25(34)23-14-18-8-2-3-9-19(18)16-32(23)24(33)21-11-4-5-12-22(21)27/h2-13,23H,14-16H2,1H3.
What are the key properties of 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 486.92 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167984989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).