5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline

C52H46F6N6O5 — CID 158943923

IUPAC5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1.O=C(O)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1
InChIInChI=1S/C26H22F3N3O2.C19H18N2O3.C7H6F3N/c27-26(28,29)22-9-4-10-23(17-22)31-25(33)21-16-20(8-5-11-32-12-14-34-15-13-32)24(30-18-21)19-6-2-1-3-7-19;22-19(23)17-13-16(7-4-8-21-9-11-24-12-10-21)18(20-14-17)15-5-2-1-3-6-15;8-7(9,10)5-2-1-3-6(11)4-5/h1-4,6-7,9-10,16-18H,11-15H2,(H,31,33);1-3,5-6,13-14H,8-12H2,(H,22,23);1-4H,11H2
InChIKeyJKOZGPBPZGJYFR-UHFFFAOYSA-N
MW948.97 g/mol
LogP9.12
Rot. Bonds7

About 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline

5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 158943923) has the molecular formula C52H46F6N6O5 and a molecular weight of 948.97 g/mol. Its IUPAC name is 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
PubChem CID158943923
Molecular FormulaC52H46F6N6O5
Molecular Weight948.97 g/mol
Exact Mass948.34
IUPAC Name5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
SMILESNc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1.O=C(O)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1
InChIInChI=1S/C26H22F3N3O2.C19H18N2O3.C7H6F3N/c27-26(28,29)22-9-4-10-23(17-22)31-25(33)21-16-20(8-5-11-32-12-14-34-15-13-32)24(30-18-21)19-6-2-1-3-7-19;22-19(23)17-13-16(7-4-8-21-9-11-24-12-10-21)18(20-14-17)15-5-2-1-3-6-15;8-7(9,10)5-2-1-3-6(11)4-5/h1-4,6-7,9-10,16-18H,11-15H2,(H,31,33);1-3,5-6,13-14H,8-12H2,(H,22,23);1-4H,11H2
InChIKeyJKOZGPBPZGJYFR-UHFFFAOYSA-N
XLogP9.12
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
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CID 67496153
4-[2-[2-[2-[2-[3-[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzoic acid;ethanol;formamide
CID 144312474
methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 157395279
3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 157648668
6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 157722083
methane;5-(3-morpholin-4-ylpropyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 157924835
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;6-(trifluoromethyl)pyridine-3-carboxylic acid;hydrochloride
CID 158867208
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
CID 160992420
N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 161058673
methane;6-methylpyridine-3-carboxylic acid;6-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 161255932
6-Ethenylpyridine-3-carboxylic acid;2-(6-ethenyl-3-pyridinyl)acetic acid;(6-ethenyl-3-pyridinyl)methanamine;2-[2-[(6-ethenyl-3-pyridinyl)methylamino]-2-oxoethoxy]acetic acid;3-(6-ethenyl-3-pyridinyl)propanoic acid;2-ethenyl-5-(trifluoromethyl)pyridine-4-carboxylic acid;6-ethenyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161267007

Frequently Asked Questions

What is the IUPAC name of 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline (CID 158943923) is 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline is Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1.O=C(O)c1cnc(-c2ccccc2)c(C#CCN2CCOCC2)c1.
What is the InChIKey of 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
The InChIKey is JKOZGPBPZGJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2.C19H18N2O3.C7H6F3N/c27-26(28,29)22-9-4-10-23(17-22)31-25(33)21-16-20(8-5-11-32-12-14-34-15-13-32)24(30-18-21)19-6-2-1-3-7-19;22-19(23)17-13-16(7-4-8-21-9-11-24-12-10-21)18(20-14-17)15-5-2-1-3-6-15;8-7(9,10)5-2-1-3-6(11)4-5/h1-4,6-7,9-10,16-18H,11-15H2,(H,31,33);1-3,5-6,13-14H,8-12H2,(H,22,23);1-4H,11H2.
What are the key properties of 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline?
5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 948.97 g/mol, XLogP of 9.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 158943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).