(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane

C25H31F3N2O2 — CID 142308079

IUPAC(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane
SMILESC/C(=C(/C(=O)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1)c1cnc[nH]1)C1CC1.CC
InChIInChI=1S/C23H25F3N2O2.C2H6/c1-14(15-2-3-15)21(20-12-27-13-28-20)22(29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)30-23(24,25)26;1-2/h8-13,15-16,18H,2-7H2,1H3,(H,27,28);1-2H3/b21-14-;
InChIKeyZVZAKMBZJYHLQX-UXTSPRGOSA-N
MW448.53 g/mol
LogP7.06
Rot. Bonds6

About (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane

(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane (PubChem CID 142308079) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane
PubChem CID142308079
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane
SMILESC/C(=C(/C(=O)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1)c1cnc[nH]1)C1CC1.CC
InChIInChI=1S/C23H25F3N2O2.C2H6/c1-14(15-2-3-15)21(20-12-27-13-28-20)22(29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)30-23(24,25)26;1-2/h8-13,15-16,18H,2-7H2,1H3,(H,27,28);1-2H3/b21-14-;
InChIKeyZVZAKMBZJYHLQX-UXTSPRGOSA-N
XLogP7.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 134257812
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155250345
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexan-1-one
CID 67758972
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane?
The IUPAC name of (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane (CID 142308079) is (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane.
What is the SMILES notation for (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane?
The canonical SMILES for (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane is C/C(=C(/C(=O)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1)c1cnc[nH]1)C1CC1.CC.
What is the InChIKey of (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane?
The InChIKey is ZVZAKMBZJYHLQX-UXTSPRGOSA-N. The full InChI is InChI=1S/C23H25F3N2O2.C2H6/c1-14(15-2-3-15)21(20-12-27-13-28-20)22(29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)30-23(24,25)26;1-2/h8-13,15-16,18H,2-7H2,1H3,(H,27,28);1-2H3/b21-14-;.
What are the key properties of (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane?
(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane has a molecular weight of 448.53 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane is sourced from PubChem (CID 142308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).