2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide

C34H35F3N4O2 — CID 123248432

IUPAC2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
SMILESCCC=C(C=C(C(=O)Nc1cccc(C(NCC2CCCO2)c2ccccc2)c1)N(C)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C34H35F3N4O2/c1-3-10-27(34(35,36)37)21-31(41(2)29-16-7-11-24(19-29)22-38)33(42)40-28-15-8-14-26(20-28)32(25-12-5-4-6-13-25)39-23-30-17-9-18-43-30/h4-8,10-16,19-21,30,32,39H,3,9,17-18,23H2,1-2H3,(H,40,42)
InChIKeyQSLRALXNSACCFB-UHFFFAOYSA-N
MW588.67 g/mol
LogP7.27
Rot. Bonds11

About 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide

2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide (PubChem CID 123248432) has the molecular formula C34H35F3N4O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide.

Molecular Properties

Compound Name2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
PubChem CID123248432
Molecular FormulaC34H35F3N4O2
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
SMILESCCC=C(C=C(C(=O)Nc1cccc(C(NCC2CCCO2)c2ccccc2)c1)N(C)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C34H35F3N4O2/c1-3-10-27(34(35,36)37)21-31(41(2)29-16-7-11-24(19-29)22-38)33(42)40-28-15-8-14-26(20-28)32(25-12-5-4-6-13-25)39-23-30-17-9-18-43-30/h4-8,10-16,19-21,30,32,39H,3,9,17-18,23H2,1-2H3,(H,40,42)
InChIKeyQSLRALXNSACCFB-UHFFFAOYSA-N
XLogP7.27
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile
CID 144916701
1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355976
N-(3-cyanophenyl)-N'-methyl-N'-phenyloxamide
CID 108986775
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanamine
CID 43196282
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(2,4-dimethylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 174092908
(Z)-4-amino-2-(3-cyanophenyl)imino-N-[3-[(cyclopropylmethylamino)-(3-ethenylphenyl)methyl]phenyl]-5,5,5-trifluoropent-3-enamide
CID 176872913
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 108994419
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 61341839
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
(2S)-N-(3-chloro-4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylacetamide
CID 2442322

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide?
The IUPAC name of 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide (CID 123248432) is 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide.
What is the SMILES notation for 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide?
The canonical SMILES for 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide is CCC=C(C=C(C(=O)Nc1cccc(C(NCC2CCCO2)c2ccccc2)c1)N(C)c1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide?
The InChIKey is QSLRALXNSACCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O2/c1-3-10-27(34(35,36)37)21-31(41(2)29-16-7-11-24(19-29)22-38)33(42)40-28-15-8-14-26(20-28)32(25-12-5-4-6-13-25)39-23-30-17-9-18-43-30/h4-8,10-16,19-21,30,32,39H,3,9,17-18,23H2,1-2H3,(H,40,42).
What are the key properties of 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide?
2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide has a molecular weight of 588.67 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide is sourced from PubChem (CID 123248432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).