2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C21H17F3N4O — CID 109314579

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccnc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-8-2-3-9-16(15)26-19(29)17-11-12-25-20(27-17)28-13-5-7-14-6-1-4-10-18(14)28/h1-4,6,8-12H,5,7,13H2,(H,26,29)
InChIKeyMRZDFAZGBKAVSI-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.83
Rot. Bonds3

About 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109314579) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID109314579
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccnc(N2CCCc3ccccc32)n1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-8-2-3-9-16(15)26-19(29)17-11-12-25-20(27-17)28-13-5-7-14-6-1-4-10-18(14)28/h1-4,6,8-12H,5,7,13H2,(H,26,29)
InChIKeyMRZDFAZGBKAVSI-UHFFFAOYSA-N
XLogP4.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109313707
2-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297596
2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302140
2-(2,3-dihydroindol-1-yl)-N-(2-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109314411
2-(3-methylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109312704
N-[(2-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109305878
2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109314281
2-(2,3-dihydroindol-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307644
N-(3-acetylphenyl)-2-(2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109314422
2-(2,3-dihydroindol-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109312097
2-(2,3-dihydroindol-1-yl)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109314412
[2-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302589

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 109314579) is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1ccnc(N2CCCc3ccccc32)n1.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is MRZDFAZGBKAVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)15-8-2-3-9-16(15)26-19(29)17-11-12-25-20(27-17)28-13-5-7-14-6-1-4-10-18(14)28/h1-4,6,8-12H,5,7,13H2,(H,26,29).
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109314579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).