N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide

C36H38FN5O2 — CID 68920540

IUPACN-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide
SMILESCc1noc(C(Cc2c[nH]c3ccccc23)N(C(=O)C=Cc2ccccc2)C2CCC(c3cccc(F)c3)(N(C)C)CC2)n1
InChIInChI=1S/C36H38FN5O2/c1-25-39-35(44-40-25)33(22-27-24-38-32-15-8-7-14-31(27)32)42(34(43)17-16-26-10-5-4-6-11-26)30-18-20-36(21-19-30,41(2)3)28-12-9-13-29(37)23-28/h4-17,23-24,30,33,38H,18-22H2,1-3H3
InChIKeyINRJOJHMWCACEH-UHFFFAOYSA-N
MW591.73 g/mol
LogP7.22
Rot. Bonds9

About N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide

N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 68920540) has the molecular formula C36H38FN5O2 and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID68920540
Molecular FormulaC36H38FN5O2
Molecular Weight591.73 g/mol
Exact Mass591.30
IUPAC NameN-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide
SMILESCc1noc(C(Cc2c[nH]c3ccccc23)N(C(=O)C=Cc2ccccc2)C2CCC(c3cccc(F)c3)(N(C)C)CC2)n1
InChIInChI=1S/C36H38FN5O2/c1-25-39-35(44-40-25)33(22-27-24-38-32-15-8-7-14-31(27)32)42(34(43)17-16-26-10-5-4-6-11-26)30-18-20-36(21-19-30,41(2)3)28-12-9-13-29(37)23-28/h4-17,23-24,30,33,38H,18-22H2,1-3H3
InChIKeyINRJOJHMWCACEH-UHFFFAOYSA-N
XLogP7.22
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexylidene]-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide;hydrochloride
CID 11712508
N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11711207
[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic acid
CID 68787766
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 68785177
1-(3-fluorophenyl)-N,N-dimethyl-4-(3-methyl-1H-indol-2-yl)cyclohexan-1-amine
CID 66782954
2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 90969466
4-N-[2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine
CID 71221333
1-[4-(dimethylamino)-4-phenylcyclohexyl]-3-[1-(1H-indol-3-yl)propan-2-yl]thiourea
CID 86601794
(E)-1-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-3-phenylprop-2-en-1-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66710142
(Z)-but-2-enedioic acid;(E)-N-[4-(dimethylamino)-1,4-diphenylcyclohexyl]-N-methyl-3-phenylprop-2-enamide
CID 87056950
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
CID 87738701

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide (CID 68920540) is N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide is Cc1noc(C(Cc2c[nH]c3ccccc23)N(C(=O)C=Cc2ccccc2)C2CCC(c3cccc(F)c3)(N(C)C)CC2)n1.
What is the InChIKey of N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is INRJOJHMWCACEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O2/c1-25-39-35(44-40-25)33(22-27-24-38-32-15-8-7-14-31(27)32)42(34(43)17-16-26-10-5-4-6-11-26)30-18-20-36(21-19-30,41(2)3)28-12-9-13-29(37)23-28/h4-17,23-24,30,33,38H,18-22H2,1-3H3.
What are the key properties of N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide?
N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 591.73 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]-N-[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 68920540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).