N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

C25H20F3N3O4 — CID 70852931

IUPACN-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)c1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)17-5-1-4-16(11-17)20-6-2-3-15-7-8-21(31-23(15)20)24(34)30-18-9-10-29-22(12-18)35-14-19(33)13-32/h1-12,19,32-33H,13-14H2,(H,29,30,34)
InChIKeyOKSRTPRGJXDIOI-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.30
Rot. Bonds7

About N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (PubChem CID 70852931) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
PubChem CID70852931
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC NameN-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ccnc(OCC(O)CO)c1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H20F3N3O4/c26-25(27,28)17-5-1-4-16(11-17)20-6-2-3-15-7-8-21(31-23(15)20)24(34)30-18-9-10-29-22(12-18)35-14-19(33)13-32/h1-12,19,32-33H,13-14H2,(H,29,30,34)
InChIKeyOKSRTPRGJXDIOI-UHFFFAOYSA-N
XLogP4.30
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2,3-dihydroxypropoxy)pyrazin-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853158
N-(2-morpholin-4-yl-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853123
N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 58154617
N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 140938766
(9S)-N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 135370488
(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 135370888
N-(6-pyrrolidin-1-yl-2-pyridinyl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853301
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-pyridin-3-yl-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70852951
N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 89033948
(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 158623633

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (CID 70852931) is N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is O=C(Nc1ccnc(OCC(O)CO)c1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is OKSRTPRGJXDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c26-25(27,28)17-5-1-4-16(11-17)20-6-2-3-15-7-8-21(31-23(15)20)24(34)30-18-9-10-29-22(12-18)35-14-19(33)13-32/h1-12,19,32-33H,13-14H2,(H,29,30,34).
What are the key properties of N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 70852931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).