methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide

C40H47F3N2O5 — CID 145417668

IUPACmethanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
SMILESCCCC(c1ccc(C(=O)NCCC=O)cc1)C(C=O)c1ccc(OC(F)(F)F)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1.CO
InChIInChI=1S/C23H24F3NO4.C16H19N.CH4O/c1-2-4-20(16-5-7-18(8-6-16)22(30)27-13-3-14-28)21(15-29)17-9-11-19(12-10-17)31-23(24,25)26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14;1-2/h5-12,14-15,20-21H,2-4,13H2,1H3,(H,27,30);5-10,17H,1-4H3;2H,1H3
InChIKeyVRHVPVIZUZCRHQ-UHFFFAOYSA-N
MW692.82 g/mol
LogP8.70
Rot. Bonds13

About methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide

methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide (PubChem CID 145417668) has the molecular formula C40H47F3N2O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide.

Molecular Properties

Compound Namemethanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
PubChem CID145417668
Molecular FormulaC40H47F3N2O5
Molecular Weight692.82 g/mol
Exact Mass692.34
IUPAC Namemethanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
SMILESCCCC(c1ccc(C(=O)NCCC=O)cc1)C(C=O)c1ccc(OC(F)(F)F)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1.CO
InChIInChI=1S/C23H24F3NO4.C16H19N.CH4O/c1-2-4-20(16-5-7-18(8-6-16)22(30)27-13-3-14-28)21(15-29)17-9-11-19(12-10-17)31-23(24,25)26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14;1-2/h5-12,14-15,20-21H,2-4,13H2,1H3,(H,27,30);5-10,17H,1-4H3;2H,1H3
InChIKeyVRHVPVIZUZCRHQ-UHFFFAOYSA-N
XLogP8.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

n-[2-(n,n-Dimethylamino)methyl-6-tetralinyl]-(4'-methoxybiphenyl-4-yl)carboxamide
CID 9844702
3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide
CID 10094227
(S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4''-(trifluoromethyl)biphenyl-2-carboxamide
CID 24798071
CID 44527174
CID 44527174
N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)-3-fur-3-ylbenzamide
CID 44578806
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]naphthalene-2-carboxamide
CID 118063257
4-fluoro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524128
4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524134
4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524140
4-cyano-N-[4-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524142
3-fluoro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524156
N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
CID 162650298

Frequently Asked Questions

What is the IUPAC name of methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The IUPAC name of methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide (CID 145417668) is methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide.
What is the SMILES notation for methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The canonical SMILES for methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide is CCCC(c1ccc(C(=O)NCCC=O)cc1)C(C=O)c1ccc(OC(F)(F)F)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1.CO.
What is the InChIKey of methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The InChIKey is VRHVPVIZUZCRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4.C16H19N.CH4O/c1-2-4-20(16-5-7-18(8-6-16)22(30)27-13-3-14-28)21(15-29)17-9-11-19(12-10-17)31-23(24,25)26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14;1-2/h5-12,14-15,20-21H,2-4,13H2,1H3,(H,27,30);5-10,17H,1-4H3;2H,1H3.
What are the key properties of methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide has a molecular weight of 692.82 g/mol, XLogP of 8.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;N-methyl-4-(2,4,6-trimethylphenyl)aniline;N-(3-oxopropyl)-4-[1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide is sourced from PubChem (CID 145417668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).