(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide

C20H21ClF5N3O — CID 144603710

IUPAC(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide
SMILESC=C/C=C(\C(=C)Cl)C(=O)NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H21ClF5N3O/c1-3-4-15(13(2)21)18(30)28-12-16(29-9-7-19(22,23)8-10-29)14-5-6-17(27-11-14)20(24,25)26/h3-6,11,16H,1-2,7-10,12H2,(H,28,30)/b15-4+
InChIKeyYVTSHGVBROCGNQ-SYZQJQIISA-N
MW449.85 g/mol
LogP4.85
Rot. Bonds7

About (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide

(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide (PubChem CID 144603710) has the molecular formula C20H21ClF5N3O and a molecular weight of 449.85 g/mol. Its IUPAC name is (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide
PubChem CID144603710
Molecular FormulaC20H21ClF5N3O
Molecular Weight449.85 g/mol
Exact Mass449.13
IUPAC Name(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide
SMILESC=C/C=C(\C(=C)Cl)C(=O)NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H21ClF5N3O/c1-3-4-15(13(2)21)18(30)28-12-16(29-9-7-19(22,23)8-10-29)14-5-6-17(27-11-14)20(24,25)26/h3-6,11,16H,1-2,7-10,12H2,(H,28,30)/b15-4+
InChIKeyYVTSHGVBROCGNQ-SYZQJQIISA-N
XLogP4.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(6-chloro-7-methylcyclohepta-1,3-dien-1-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 123217957
(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 144603619
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
CID 58227962
2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 58227969
[2-[[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]phenyl]methanesulfinic acid
CID 174755263
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
CID 88954231
(2Z)-2-(1-chloroethenyl)-4-methyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)penta-2,4-dienamide
CID 144603698
N-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 154868569
2-(4-phenylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 58228272
2-(4,4-difluoropiperidin-1-yl)-2-(1-methylimidazol-2-yl)ethanamine;2-(4-phenylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine;2-(4-phenylpiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 159842639
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 76709189
2-[(3S)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228319

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide?
The IUPAC name of (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide (CID 144603710) is (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide.
What is the SMILES notation for (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide?
The canonical SMILES for (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide is C=C/C=C(\C(=C)Cl)C(=O)NCC(c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide?
The InChIKey is YVTSHGVBROCGNQ-SYZQJQIISA-N. The full InChI is InChI=1S/C20H21ClF5N3O/c1-3-4-15(13(2)21)18(30)28-12-16(29-9-7-19(22,23)8-10-29)14-5-6-17(27-11-14)20(24,25)26/h3-6,11,16H,1-2,7-10,12H2,(H,28,30)/b15-4+.
What are the key properties of (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide?
(2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide has a molecular weight of 449.85 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-chloroethenyl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]penta-2,4-dienamide is sourced from PubChem (CID 144603710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).