N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide

C25H21F3N4O5 — CID 45256868

IUPACN-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(C(=O)Nc3cccc(OCC(O)CO)n3)cccc2c1=O
InChIInChI=1S/C25H21F3N4O5/c1-32-22(14-5-2-6-15(11-14)25(26,27)28)31-21-17(7-3-8-18(21)24(32)36)23(35)30-19-9-4-10-20(29-19)37-13-16(34)12-33/h2-11,16,33-34H,12-13H2,1H3,(H,29,30,35)
InChIKeyOOYXYEJJEXDUFT-UHFFFAOYSA-N
MW514.46 g/mol
LogP3.00
Rot. Bonds7

About N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide

N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide (PubChem CID 45256868) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
PubChem CID45256868
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC NameN-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2c(C(=O)Nc3cccc(OCC(O)CO)n3)cccc2c1=O
InChIInChI=1S/C25H21F3N4O5/c1-32-22(14-5-2-6-15(11-14)25(26,27)28)31-21-17(7-3-8-18(21)24(32)36)23(35)30-19-9-4-10-20(29-19)37-13-16(34)12-33/h2-11,16,33-34H,12-13H2,1H3,(H,29,30,35)
InChIKeyOOYXYEJJEXDUFT-UHFFFAOYSA-N
XLogP3.00
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]pyridine-2-carboxamide
CID 45255149
N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]pyridine-4-carboxamide
CID 58552851
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974490
4-methyl-N-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-8-yl]-1,3-oxazole-5-carboxamide
CID 45255145
(4R)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133077
N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 58154617
N-[6-(2,3-dihydroxypropoxy)pyrazin-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853158
2-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-3-carboxamide
CID 76798297
2-(2,3-dihydroxypropoxy)-N-[4-oxo-2-[3-(trifluoromethyl)phenyl]chromen-8-yl]pyridine-4-carboxamide
CID 76798298
2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide
CID 162140277
N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70852931
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107016

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The IUPAC name of N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide (CID 45256868) is N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(C(=O)Nc3cccc(OCC(O)CO)n3)cccc2c1=O.
What is the InChIKey of N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
The InChIKey is OOYXYEJJEXDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-32-22(14-5-2-6-15(11-14)25(26,27)28)31-21-17(7-3-8-18(21)24(32)36)23(35)30-19-9-4-10-20(29-19)37-13-16(34)12-33/h2-11,16,33-34H,12-13H2,1H3,(H,29,30,35).
What are the key properties of N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide?
N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide has a molecular weight of 514.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 45256868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).