N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine

C33H37F3N2 — CID 146259807

IUPACN-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine
SMILESC=C(C)c1cc(C(C)(c2ccccc2)C2CCNCC2)ccc1/N=C(\C)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H37F3N2/c1-23(2)30-22-29(32(4,26-8-6-5-7-9-26)27-18-20-37-21-19-27)16-17-31(30)38-24(3)10-11-25-12-14-28(15-13-25)33(34,35)36/h5-9,12-17,22,27,37H,1,10-11,18-21H2,2-4H3/b38-24+
InChIKeyAUQDQFATJBJDGO-RQXXSLPSSA-N
MW518.67 g/mol
LogP8.77
Rot. Bonds8

About N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine

N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine (PubChem CID 146259807) has the molecular formula C33H37F3N2 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine.

Molecular Properties

Compound NameN-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine
PubChem CID146259807
Molecular FormulaC33H37F3N2
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC NameN-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine
SMILESC=C(C)c1cc(C(C)(c2ccccc2)C2CCNCC2)ccc1/N=C(\C)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H37F3N2/c1-23(2)30-22-29(32(4,26-8-6-5-7-9-26)27-18-20-37-21-19-27)16-17-31(30)38-24(3)10-11-25-12-14-28(15-13-25)33(34,35)36/h5-9,12-17,22,27,37H,1,10-11,18-21H2,2-4H3/b38-24+
InChIKeyAUQDQFATJBJDGO-RQXXSLPSSA-N
XLogP8.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-piperidin-4-yl-1-[2-prop-1-en-2-yl-4-(trifluoromethyl)phenyl]methanimine
CID 163742238
1-phenyl-1-piperidin-4-ylethanol
CID 54545036
fluoromethane;propyl acetate;propyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;propyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 159419991
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 43607110
2-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 91567280
4-[(5-tert-butyl-2-prop-1-en-2-ylphenyl)methyl]piperidine
CID 143233960
fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 162166735
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
(1R)-1-[(3R)-pyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 125492642
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
4-phenyl-1-(2-piperidin-4-ylpropan-2-yloxy)butan-1-ol
CID 155075765
1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol
CID 157311836

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine?
The IUPAC name of N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine (CID 146259807) is N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine.
What is the SMILES notation for N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine?
The canonical SMILES for N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine is C=C(C)c1cc(C(C)(c2ccccc2)C2CCNCC2)ccc1/N=C(\C)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine?
The InChIKey is AUQDQFATJBJDGO-RQXXSLPSSA-N. The full InChI is InChI=1S/C33H37F3N2/c1-23(2)30-22-29(32(4,26-8-6-5-7-9-26)27-18-20-37-21-19-27)16-17-31(30)38-24(3)10-11-25-12-14-28(15-13-25)33(34,35)36/h5-9,12-17,22,27,37H,1,10-11,18-21H2,2-4H3/b38-24+.
What are the key properties of N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine?
N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine has a molecular weight of 518.67 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-phenyl-1-piperidin-4-ylethyl)-2-prop-1-en-2-ylphenyl]-4-[4-(trifluoromethyl)phenyl]butan-2-imine is sourced from PubChem (CID 146259807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).