N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide

C22H14F6N4O2 — CID 155287827

IUPACN-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
SMILESCn1nc(C(F)(F)F)cc1NC(=O)c1ccc2cc(-c3ccccc3OC(F)(F)F)cnc2c1
InChIInChI=1S/C22H14F6N4O2/c1-32-19(10-18(31-32)21(23,24)25)30-20(33)13-7-6-12-8-14(11-29-16(12)9-13)15-4-2-3-5-17(15)34-22(26,27)28/h2-11H,1H3,(H,30,33)
InChIKeyWCUOVXMAWDTQHS-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.80
Rot. Bonds4

About N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide

N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide (PubChem CID 155287827) has the molecular formula C22H14F6N4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
PubChem CID155287827
Molecular FormulaC22H14F6N4O2
Molecular Weight480.37 g/mol
Exact Mass480.10
IUPAC NameN-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide
SMILESCn1nc(C(F)(F)F)cc1NC(=O)c1ccc2cc(-c3ccccc3OC(F)(F)F)cnc2c1
InChIInChI=1S/C22H14F6N4O2/c1-32-19(10-18(31-32)21(23,24)25)30-20(33)13-7-6-12-8-14(11-29-16(12)9-13)15-4-2-3-5-17(15)34-22(26,27)28/h2-11H,1H3,(H,30,33)
InChIKeyWCUOVXMAWDTQHS-UHFFFAOYSA-N
XLogP5.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The IUPAC name of N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide (CID 155287827) is N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The canonical SMILES for N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide is Cn1nc(C(F)(F)F)cc1NC(=O)c1ccc2cc(-c3ccccc3OC(F)(F)F)cnc2c1.
What is the InChIKey of N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
The InChIKey is WCUOVXMAWDTQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O2/c1-32-19(10-18(31-32)21(23,24)25)30-20(33)13-7-6-12-8-14(11-29-16(12)9-13)15-4-2-3-5-17(15)34-22(26,27)28/h2-11H,1H3,(H,30,33).
What are the key properties of N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide?
N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide has a molecular weight of 480.37 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[2-(trifluoromethoxy)phenyl]quinoline-7-carboxamide is sourced from PubChem (CID 155287827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).