3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C43H39F3N4O7 — CID 158824729

IUPAC3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc(C(=O)N3CC(O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CC(O)C3)c2)cc1
InChIInChI=1S/C25H22F3N3O3.C18H17NO4/c1-15-2-5-17(6-3-15)18-8-19(10-20(9-18)24(34)31-13-21(32)14-31)23(33)30-12-16-4-7-22(29-11-16)25(26,27)28;1-11-2-4-12(5-3-11)13-6-14(8-15(7-13)18(22)23)17(21)19-9-16(20)10-19/h2-11,21,32H,12-14H2,1H3,(H,30,33);2-8,16,20H,9-10H2,1H3,(H,22,23)
InChIKeyIWHWEALSBDNWAK-UHFFFAOYSA-N
MW780.80 g/mol
LogP6.00
Rot. Bonds8

About 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 158824729) has the molecular formula C43H39F3N4O7 and a molecular weight of 780.80 g/mol. Its IUPAC name is 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID158824729
Molecular FormulaC43H39F3N4O7
Molecular Weight780.80 g/mol
Exact Mass780.28
IUPAC Name3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc(C(=O)N3CC(O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CC(O)C3)c2)cc1
InChIInChI=1S/C25H22F3N3O3.C18H17NO4/c1-15-2-5-17(6-3-15)18-8-19(10-20(9-18)24(34)31-13-21(32)14-31)23(33)30-12-16-4-7-22(29-11-16)25(26,27)28;1-11-2-4-12(5-3-11)13-6-14(8-15(7-13)18(22)23)17(21)19-9-16(20)10-19/h2-11,21,32H,12-14H2,1H3,(H,30,33);2-8,16,20H,9-10H2,1H3,(H,22,23)
InChIKeyIWHWEALSBDNWAK-UHFFFAOYSA-N
XLogP6.00
TPSA160.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Hydroxylethylamine scaffold 96
CID 6539340
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847059
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 56847316
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,5-dimethyl-3-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide
CID 57508351
3-(2-cyano-4-methylphenyl)-N-[(6-methylpyridin-3-yl)methyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 58188244
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998616
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998794
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-3-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998799
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167936
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167950
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167975
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168016

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 158824729) is 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C(F)(F)F)nc3)cc(C(=O)N3CC(O)C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CC(O)C3)c2)cc1.
What is the InChIKey of 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is IWHWEALSBDNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3.C18H17NO4/c1-15-2-5-17(6-3-15)18-8-19(10-20(9-18)24(34)31-13-21(32)14-31)23(33)30-12-16-4-7-22(29-11-16)25(26,27)28;1-11-2-4-12(5-3-11)13-6-14(8-15(7-13)18(22)23)17(21)19-9-16(20)10-19/h2-11,21,32H,12-14H2,1H3,(H,30,33);2-8,16,20H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 780.80 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3-hydroxyazetidine-1-carbonyl)-5-(4-methylphenyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 158824729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).