1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

C25H18ClF3N4O2 — CID 118090821

IUPAC1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C25H18ClF3N4O2/c1-13-5-6-14(23(34)32-15-7-8-20(26)19(12-15)25(27,28)29)11-21(13)33-24(35)18-4-2-3-17-16(18)9-10-31-22(17)30/h2-12H,1H3,(H2,30,31)(H,32,34)(H,33,35)
InChIKeyJCKIRTKUOKCXTJ-UHFFFAOYSA-N
MW498.89 g/mol
LogP6.30
Rot. Bonds4

About 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (PubChem CID 118090821) has the molecular formula C25H18ClF3N4O2 and a molecular weight of 498.89 g/mol. Its IUPAC name is 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
PubChem CID118090821
Molecular FormulaC25H18ClF3N4O2
Molecular Weight498.89 g/mol
Exact Mass498.11
IUPAC Name1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C25H18ClF3N4O2/c1-13-5-6-14(23(34)32-15-7-8-20(26)19(12-15)25(27,28)29)11-21(13)33-24(35)18-4-2-3-17-16(18)9-10-31-22(17)30/h2-12H,1H3,(H2,30,31)(H,32,34)(H,33,35)
InChIKeyJCKIRTKUOKCXTJ-UHFFFAOYSA-N
XLogP6.30
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The IUPAC name of 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (CID 118090821) is 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.
What is the SMILES notation for 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The canonical SMILES for 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The InChIKey is JCKIRTKUOKCXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2/c1-13-5-6-14(23(34)32-15-7-8-20(26)19(12-15)25(27,28)29)11-21(13)33-24(35)18-4-2-3-17-16(18)9-10-31-22(17)30/h2-12H,1H3,(H2,30,31)(H,32,34)(H,33,35).
What are the key properties of 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 118090821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).