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

C17H13Cl2F3N2O — CID 162376972

IUPAC6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C17H13Cl2F3N2O/c18-12-2-1-11-9-24(6-5-10(11)7-12)16(25)23-13-3-4-15(19)14(8-13)17(20,21)22/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyBPOQSJOHYAXGOG-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.60
Rot. Bonds1

About 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162376972) has the molecular formula C17H13Cl2F3N2O and a molecular weight of 389.20 g/mol. Its IUPAC name is 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162376972
Molecular FormulaC17H13Cl2F3N2O
Molecular Weight389.20 g/mol
Exact Mass388.04
IUPAC Name6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C17H13Cl2F3N2O/c18-12-2-1-11-9-24(6-5-10(11)7-12)16(25)23-13-3-4-15(19)14(8-13)17(20,21)22/h1-4,7-8H,5-6,9H2,(H,23,25)
InChIKeyBPOQSJOHYAXGOG-UHFFFAOYSA-N
XLogP5.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162376972) is 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BPOQSJOHYAXGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O/c18-12-2-1-11-9-24(6-5-10(11)7-12)16(25)23-13-3-4-15(19)14(8-13)17(20,21)22/h1-4,7-8H,5-6,9H2,(H,23,25).
What are the key properties of 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 389.20 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162376972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).