2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide

C27H24F2N2O4 — CID 162140277

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3cccc(C(=O)Nc4cccc(OCC(O)CO)c4)c3n2)c1
InChIInChI=1S/C27H24F2N2O4/c1-27(28,29)19-7-2-6-18(13-19)24-12-11-17-5-3-10-23(25(17)31-24)26(34)30-20-8-4-9-22(14-20)35-16-21(33)15-32/h2-14,21,32-33H,15-16H2,1H3,(H,30,34)
InChIKeyKPJKMANDAQIPIL-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.00
Rot. Bonds8

About 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide

2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide (PubChem CID 162140277) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide
PubChem CID162140277
Molecular FormulaC27H24F2N2O4
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3cccc(C(=O)Nc4cccc(OCC(O)CO)c4)c3n2)c1
InChIInChI=1S/C27H24F2N2O4/c1-27(28,29)19-7-2-6-18(13-19)24-12-11-17-5-3-10-23(25(17)31-24)26(34)30-20-8-4-9-22(14-20)35-16-21(33)15-32/h2-14,21,32-33H,15-16H2,1H3,(H,30,34)
InChIKeyKPJKMANDAQIPIL-UHFFFAOYSA-N
XLogP5.00
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 58154617
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 76739470
N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 58279096
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279101
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 58278839
N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70852931
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 44600636
3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide
CID 161355859
N-[6-(2,3-dihydroxypropoxy)-2-pyridinyl]-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazoline-8-carboxamide
CID 45256868
N-(3-methoxyphenyl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 17498937
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 121367006

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide (CID 162140277) is 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide is CC(F)(F)c1cccc(-c2ccc3cccc(C(=O)Nc4cccc(OCC(O)CO)c4)c3n2)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide?
The InChIKey is KPJKMANDAQIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-27(28,29)19-7-2-6-18(13-19)24-12-11-17-5-3-10-23(25(17)31-24)26(34)30-20-8-4-9-22(14-20)35-16-21(33)15-32/h2-14,21,32-33H,15-16H2,1H3,(H,30,34).
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide?
2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide is sourced from PubChem (CID 162140277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).