(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide

C27H26F3N3O2S — CID 144916856

IUPAC(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide
SMILESCC=C(S/C=C\C)C(O)c1cccc(NC(=O)/C(=C/C(=C/C)C(F)(F)F)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C27H26F3N3O2S/c1-4-13-36-24(6-3)25(34)19-10-8-12-22(15-19)33-26(35)23(16-20(5-2)27(28,29)30)32-21-11-7-9-18(14-21)17-31/h4-16,25,32,34H,1-3H3,(H,33,35)/b13-4-,20-5-,23-16-,24-6?
InChIKeyTTXLVMVBDYYQNI-KBRIZNGASA-N
MW513.59 g/mol
LogP7.21
Rot. Bonds9

About (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide

(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide (PubChem CID 144916856) has the molecular formula C27H26F3N3O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide
PubChem CID144916856
Molecular FormulaC27H26F3N3O2S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide
SMILESCC=C(S/C=C\C)C(O)c1cccc(NC(=O)/C(=C/C(=C/C)C(F)(F)F)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C27H26F3N3O2S/c1-4-13-36-24(6-3)25(34)19-10-8-12-22(15-19)33-26(35)23(16-20(5-2)27(28,29)30)32-21-11-7-9-18(14-21)17-31/h4-16,25,32,34H,1-3H3,(H,33,35)/b13-4-,20-5-,23-16-,24-6?
InChIKeyTTXLVMVBDYYQNI-KBRIZNGASA-N
XLogP7.21
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 57.21
H-Bond Donors ≤ 53
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-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
N-(3-cyanophenyl)but-2-enamide
CID 72539251
4-amino-2-(3-cyanophenyl)imino-5,5,5-trifluoro-N-[3-[hydroxy(phenyl)methyl]phenyl]pent-3-enamide
CID 162594976
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-cyanophenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121265
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
4-amino-N-[3-[(4-chlorophenyl)-hydroxymethyl]phenyl]-2-(3-cyanophenyl)imino-5,5,5-trifluoropent-3-enamide
CID 162618302

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide?
The IUPAC name of (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide (CID 144916856) is (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide is CC=C(S/C=C\C)C(O)c1cccc(NC(=O)/C(=C/C(=C/C)C(F)(F)F)Nc2cccc(C#N)c2)c1.
What is the InChIKey of (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide?
The InChIKey is TTXLVMVBDYYQNI-KBRIZNGASA-N. The full InChI is InChI=1S/C27H26F3N3O2S/c1-4-13-36-24(6-3)25(34)19-10-8-12-22(15-19)33-26(35)23(16-20(5-2)27(28,29)30)32-21-11-7-9-18(14-21)17-31/h4-16,25,32,34H,1-3H3,(H,33,35)/b13-4-,20-5-,23-16-,24-6?.
What are the key properties of (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide?
(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide has a molecular weight of 513.59 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide is sourced from PubChem (CID 144916856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).