(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide

C23H29ClF3N3O — CID 108862795

IUPAC(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H29ClF3N3O/c24-18-12-13-21(20(14-18)23(25,26)27)29-16-17(15-28)22(31)30-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-14,16,19,29H,1-11H2,(H,30,31)/b17-16-
InChIKeySKINPEZXMYTBPH-MSUUIHNZSA-N
MW455.95 g/mol
LogP6.97
Rot. Bonds4

About (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide

(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide (PubChem CID 108862795) has the molecular formula C23H29ClF3N3O and a molecular weight of 455.95 g/mol. Its IUPAC name is (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
PubChem CID108862795
Molecular FormulaC23H29ClF3N3O
Molecular Weight455.95 g/mol
Exact Mass455.20
IUPAC Name(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H29ClF3N3O/c24-18-12-13-21(20(14-18)23(25,26)27)29-16-17(15-28)22(31)30-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-14,16,19,29H,1-11H2,(H,30,31)/b17-16-
InChIKeySKINPEZXMYTBPH-MSUUIHNZSA-N
XLogP6.97
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358
(Z)-2-cyano-N-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-cyclopentylprop-2-enamide
CID 108835512
(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
CID 108862661
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545
2-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzamide
CID 108862742
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
(Z)-2-cyano-N-cyclododecyl-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108862625

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide?
The IUPAC name of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide (CID 108862795) is (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide is N#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide?
The InChIKey is SKINPEZXMYTBPH-MSUUIHNZSA-N. The full InChI is InChI=1S/C23H29ClF3N3O/c24-18-12-13-21(20(14-18)23(25,26)27)29-16-17(15-28)22(31)30-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-14,16,19,29H,1-11H2,(H,30,31)/b17-16-.
What are the key properties of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide?
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide has a molecular weight of 455.95 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide is sourced from PubChem (CID 108862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).