(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol

C30H35ClF4N4O2 — CID 144917047

IUPAC(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
SMILESC/N=C/CO.C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)Nc1cc(C(Cl)CCC2CC2)ccc1F)C(F)(F)F.CC
InChIInChI=1S/C25H22ClF4N3O.C3H7NO.C2H6/c1-15(25(28,29)30)11-23(32-19-4-2-3-17(12-19)14-31)24(34)33-22-13-18(8-10-21(22)27)20(26)9-7-16-5-6-16;1-4-2-3-5;1-2/h2-4,8,10-13,16,20,32H,1,5-7,9H2,(H,33,34);2,5H,3H2,1H3;1-2H3/b23-11-;4-2+;
InChIKeyHJSGOYJDHANPLY-OPIKQDHXSA-N
MW595.08 g/mol
LogP7.93
Rot. Bonds10

About (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol

(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol (PubChem CID 144917047) has the molecular formula C30H35ClF4N4O2 and a molecular weight of 595.08 g/mol. Its IUPAC name is (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol.

Molecular Properties

Compound Name(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
PubChem CID144917047
Molecular FormulaC30H35ClF4N4O2
Molecular Weight595.08 g/mol
Exact Mass594.24
IUPAC Name(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
SMILESC/N=C/CO.C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)Nc1cc(C(Cl)CCC2CC2)ccc1F)C(F)(F)F.CC
InChIInChI=1S/C25H22ClF4N3O.C3H7NO.C2H6/c1-15(25(28,29)30)11-23(32-19-4-2-3-17(12-19)14-31)24(34)33-22-13-18(8-10-21(22)27)20(26)9-7-16-5-6-16;1-4-2-3-5;1-2/h2-4,8,10-13,16,20,32H,1,5-7,9H2,(H,33,34);2,5H,3H2,1H3;1-2H3/b23-11-;4-2+;
InChIKeyHJSGOYJDHANPLY-OPIKQDHXSA-N
XLogP7.93
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.08
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol with MolForge

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Related Compounds

(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916320
N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356087
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
CID 144917257
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
CID 144916453
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
(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
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638
1-[3-cyclopropyl-1-[4-fluoro-3-(prop-1-en-2-ylamino)phenyl]propyl]pyridin-2-one;ethane
CID 144916872

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol?
The IUPAC name of (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol (CID 144917047) is (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol.
What is the SMILES notation for (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol?
The canonical SMILES for (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol is C/N=C/CO.C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)Nc1cc(C(Cl)CCC2CC2)ccc1F)C(F)(F)F.CC.
What is the InChIKey of (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol?
The InChIKey is HJSGOYJDHANPLY-OPIKQDHXSA-N. The full InChI is InChI=1S/C25H22ClF4N3O.C3H7NO.C2H6/c1-15(25(28,29)30)11-23(32-19-4-2-3-17(12-19)14-31)24(34)33-22-13-18(8-10-21(22)27)20(26)9-7-16-5-6-16;1-4-2-3-5;1-2/h2-4,8,10-13,16,20,32H,1,5-7,9H2,(H,33,34);2,5H,3H2,1H3;1-2H3/b23-11-;4-2+;.
What are the key properties of (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol?
(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol has a molecular weight of 595.08 g/mol, XLogP of 7.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol is sourced from PubChem (CID 144917047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).