[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone

C21H17ClF2N2O2 — CID 137372009

IUPAC[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
SMILESCOc1ccnc(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(F)(F)C2)c1
InChIInChI=1S/C21H17ClF2N2O2/c1-28-18-8-10-25-19(13-18)20(27)26-11-9-16(21(23,24)14-26)6-2-4-15-5-3-7-17(22)12-15/h3,5-8,10,12-13H,9,11,14H2,1H3/b16-6+
InChIKeyCYYCLGMHTIWSPZ-OMCISZLKSA-N
MW402.83 g/mol
LogP4.20
Rot. Bonds2

About [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone

[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone (PubChem CID 137372009) has the molecular formula C21H17ClF2N2O2 and a molecular weight of 402.83 g/mol. Its IUPAC name is [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
PubChem CID137372009
Molecular FormulaC21H17ClF2N2O2
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
SMILESCOc1ccnc(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(F)(F)C2)c1
InChIInChI=1S/C21H17ClF2N2O2/c1-28-18-8-10-25-19(13-18)20(27)26-11-9-16(21(23,24)14-26)6-2-4-15-5-3-7-17(22)12-15/h3,5-8,10,12-13H,9,11,14H2,1H3/b16-6+
InChIKeyCYYCLGMHTIWSPZ-OMCISZLKSA-N
XLogP4.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
CID 137371987
(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
CID 137386221
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 69317274
(4-methoxy-2-pyridinyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 163305870
(4-chloro-2-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706730
(6R,11S)-11-hydroxy-8-(4-methoxypyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 164699891
1-(3-chlorophenyl)-2-[(4E)-4-[3-(3-hydroxyphenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]ethanone
CID 142509071
(4-methoxy-2-pyridinyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 90652453
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypiperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 69317019
methoxy-[2-[4-[3-(3-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-pyridinyl]azanium
CID 143753010
2-[4-(4-methoxypyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 136536333

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone (CID 137372009) is [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone is COc1ccnc(C(=O)N2CC/C(=C\C#Cc3cccc(Cl)c3)C(F)(F)C2)c1.
What is the InChIKey of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone?
The InChIKey is CYYCLGMHTIWSPZ-OMCISZLKSA-N. The full InChI is InChI=1S/C21H17ClF2N2O2/c1-28-18-8-10-25-19(13-18)20(27)26-11-9-16(21(23,24)14-26)6-2-4-15-5-3-7-17(22)12-15/h3,5-8,10,12-13H,9,11,14H2,1H3/b16-6+.
What are the key properties of [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone?
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone has a molecular weight of 402.83 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 137372009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).