4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene

C45H54F3N3 — CID 143819651

IUPAC4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene
SMILESC=CC.C=CN.CC.Cc1ccc(N2CCC(C(C)(Cc3cccc(-c4cccc(C5CC5)c4)c3)c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C38H37F3N2.C3H6.C2H5N.C2H6/c1-26-9-15-35(16-10-26)43-19-17-33(18-20-43)37(2,34-14-13-32(25-42)36(23-34)38(39,40)41)24-27-5-3-6-29(21-27)31-8-4-7-30(22-31)28-11-12-28;1-3-2;1-2-3;1-2/h3-10,13-16,21-23,28,33H,11-12,17-20,24H2,1-2H3;3H,1H2,2H3;2H,1,3H2;1-2H3
InChIKeyXWWZIGPNPKSGJM-UHFFFAOYSA-N
MW693.94 g/mol
LogP12.15
Rot. Bonds7

About 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene

4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene (PubChem CID 143819651) has the molecular formula C45H54F3N3 and a molecular weight of 693.94 g/mol. Its IUPAC name is 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene.

Molecular Properties

Compound Name4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene
PubChem CID143819651
Molecular FormulaC45H54F3N3
Molecular Weight693.94 g/mol
Exact Mass693.43
IUPAC Name4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene
SMILESC=CC.C=CN.CC.Cc1ccc(N2CCC(C(C)(Cc3cccc(-c4cccc(C5CC5)c4)c3)c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C38H37F3N2.C3H6.C2H5N.C2H6/c1-26-9-15-35(16-10-26)43-19-17-33(18-20-43)37(2,34-14-13-32(25-42)36(23-34)38(39,40)41)24-27-5-3-6-29(21-27)31-8-4-7-30(22-31)28-11-12-28;1-3-2;1-2-3;1-2/h3-10,13-16,21-23,28,33H,11-12,17-20,24H2,1-2H3;3H,1H2,2H3;2H,1,3H2;1-2H3
InChIKeyXWWZIGPNPKSGJM-UHFFFAOYSA-N
XLogP12.15
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene?
The IUPAC name of 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene (CID 143819651) is 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene.
What is the SMILES notation for 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene?
The canonical SMILES for 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene is C=CC.C=CN.CC.Cc1ccc(N2CCC(C(C)(Cc3cccc(-c4cccc(C5CC5)c4)c3)c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene?
The InChIKey is XWWZIGPNPKSGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N2.C3H6.C2H5N.C2H6/c1-26-9-15-35(16-10-26)43-19-17-33(18-20-43)37(2,34-14-13-32(25-42)36(23-34)38(39,40)41)24-27-5-3-6-29(21-27)31-8-4-7-30(22-31)28-11-12-28;1-3-2;1-2-3;1-2/h3-10,13-16,21-23,28,33H,11-12,17-20,24H2,1-2H3;3H,1H2,2H3;2H,1,3H2;1-2H3.
What are the key properties of 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene?
4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene has a molecular weight of 693.94 g/mol, XLogP of 12.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-cyclopropylphenyl)phenyl]-2-[1-(4-methylphenyl)piperidin-4-yl]propan-2-yl]-2-(trifluoromethyl)benzonitrile;ethane;ethenamine;prop-1-ene is sourced from PubChem (CID 143819651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).