ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C32H36F3N3O3 — CID 142464641

IUPACethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESC#CCCCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.CC
InChIInChI=1S/C30H30F3N3O3.C2H6/c1-3-4-5-6-14-39-29-27(36-12-15-38-16-13-36)18-23(20-34-29)26-19-25(11-10-21(26)2)35-28(37)22-8-7-9-24(17-22)30(31,32)33;1-2/h1,7-11,17-20H,4-6,12-16H2,2H3,(H,35,37);1-2H3
InChIKeyQIHGINSLVZGSRH-UHFFFAOYSA-N
MW567.65 g/mol
LogP7.37
Rot. Bonds9

About ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 142464641) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID142464641
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Nameethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESC#CCCCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.CC
InChIInChI=1S/C30H30F3N3O3.C2H6/c1-3-4-5-6-14-39-29-27(36-12-15-38-16-13-36)18-23(20-34-29)26-19-25(11-10-21(26)2)35-28(37)22-8-7-9-24(17-22)30(31,32)33;1-2/h1,7-11,17-20H,4-6,12-16H2,2H3,(H,35,37);1-2H3
InChIKeyQIHGINSLVZGSRH-UHFFFAOYSA-N
XLogP7.37
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159771543
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[3-(2-hydroxypropan-2-yl)phenyl]-4-methylbenzamide
CID 90460895
N-[5-[6-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 146502149
2-fluoro-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 130425724
N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390039
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
2-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 90460976
2-(2-cyanopropan-2-yl)-N-[3-[1-(2-hydroxyethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;N-[5-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[1-(2-hydroxyethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(5-morpholin-4-yl-6-oxo-1H-pyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 161133218

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 142464641) is ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is C#CCCCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.CC.
What is the InChIKey of ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QIHGINSLVZGSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3.C2H6/c1-3-4-5-6-14-39-29-27(36-12-15-38-16-13-36)18-23(20-34-29)26-19-25(11-10-21(26)2)35-28(37)22-8-7-9-24(17-22)30(31,32)33;1-2/h1,7-11,17-20H,4-6,12-16H2,2H3,(H,35,37);1-2H3.
What are the key properties of ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.65 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142464641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).