3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide

C31H35F3N2O3 — CID 70298408

IUPAC3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
SMILESC=C(C(C(=O)N(CC)CC)c1ccccc1)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H35F3N2O3/c1-6-35(7-2)30(37)29(24-11-9-8-10-12-24)22(3)36(26-17-18-27(38-4)28(21-26)39-5)20-19-23-13-15-25(16-14-23)31(32,33)34/h8-18,21,29H,3,6-7,19-20H2,1-2,4-5H3
InChIKeyRJBSHPSCZXUQMM-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.94
Rot. Bonds12

About 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide

3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide (PubChem CID 70298408) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide.

Molecular Properties

Compound Name3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
PubChem CID70298408
Molecular FormulaC31H35F3N2O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide
SMILESC=C(C(C(=O)N(CC)CC)c1ccccc1)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H35F3N2O3/c1-6-35(7-2)30(37)29(24-11-9-8-10-12-24)22(3)36(26-17-18-27(38-4)28(21-26)39-5)20-19-23-13-15-25(16-14-23)31(32,33)34/h8-18,21,29H,3,6-7,19-20H2,1-2,4-5H3
InChIKeyRJBSHPSCZXUQMM-UHFFFAOYSA-N
XLogP6.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methyl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide;3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-3-oxo-2-phenylpropanoic acid
CID 158942975
N-(3,4-dimethoxyphenyl)-2-phenyl-N'-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 25011804
2-amino-N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25181697
2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(3,4-dimethoxyphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 158682423
(2R)-N-(3,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-2-(methylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 68728602
(2S)-N-(3,4-dimethoxyphenyl)-2-methoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(10,10,10-trifluorodecyl)phenyl]ethyl]aniline
CID 162143669
2-amino-N-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183549
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
2-amino-N-(4-methylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 25183857
N-(3,4-dimethoxyphenyl)-2-pyridin-4-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 158502253
N-(2-chloro-5-methoxyphenyl)-2-nitroso-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 91194227

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide?
The IUPAC name of 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide (CID 70298408) is 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide.
What is the SMILES notation for 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide?
The canonical SMILES for 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide is C=C(C(C(=O)N(CC)CC)c1ccccc1)N(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide?
The InChIKey is RJBSHPSCZXUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-6-35(7-2)30(37)29(24-11-9-8-10-12-24)22(3)36(26-17-18-27(38-4)28(21-26)39-5)20-19-23-13-15-25(16-14-23)31(32,33)34/h8-18,21,29H,3,6-7,19-20H2,1-2,4-5H3.
What are the key properties of 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide?
3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide has a molecular weight of 540.63 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]-N,N-diethyl-2-phenylbut-3-enamide is sourced from PubChem (CID 70298408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).