6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide

C22H20F3N3O — CID 162601789

IUPAC6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide
SMILESCc1ccncc1CNC(=O)c1cc(C)c2cc(C3CC3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C22H20F3N3O/c1-12-5-6-26-10-16(12)11-27-21(29)19-7-13(2)17-8-15(14-3-4-14)9-18(20(17)28-19)22(23,24)25/h5-10,14H,3-4,11H2,1-2H3,(H,27,29)
InChIKeyOJSCUVDDRBFVCW-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.07
Rot. Bonds4

About 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide

6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 162601789) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID162601789
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide
SMILESCc1ccncc1CNC(=O)c1cc(C)c2cc(C3CC3)cc(C(F)(F)F)c2n1
InChIInChI=1S/C22H20F3N3O/c1-12-5-6-26-10-16(12)11-27-21(29)19-7-13(2)17-8-15(14-3-4-14)9-18(20(17)28-19)22(23,24)25/h5-10,14H,3-4,11H2,1-2H3,(H,27,29)
InChIKeyOJSCUVDDRBFVCW-UHFFFAOYSA-N
XLogP5.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide (CID 162601789) is 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide is Cc1ccncc1CNC(=O)c1cc(C)c2cc(C3CC3)cc(C(F)(F)F)c2n1.
What is the InChIKey of 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is OJSCUVDDRBFVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-12-5-6-26-10-16(12)11-27-21(29)19-7-13(2)17-8-15(14-3-4-14)9-18(20(17)28-19)22(23,24)25/h5-10,14H,3-4,11H2,1-2H3,(H,27,29).
What are the key properties of 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide?
6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-8-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 162601789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).