N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide

C16H16ClF3N2O2 — CID 172887592

IUPACN-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)Cc2c(F)cccc2Cl)CCC1(F)F
InChIInChI=1S/C16H16ClF3N2O2/c1-2-14(23)21-13-9-22(7-6-16(13,19)20)15(24)8-10-11(17)4-3-5-12(10)18/h2-5,13H,1,6-9H2,(H,21,23)
InChIKeyMIWYYTUATGZXER-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.56
Rot. Bonds4

About N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide

N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide (PubChem CID 172887592) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide
PubChem CID172887592
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC NameN-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)Cc2c(F)cccc2Cl)CCC1(F)F
InChIInChI=1S/C16H16ClF3N2O2/c1-2-14(23)21-13-9-22(7-6-16(13,19)20)15(24)8-10-11(17)4-3-5-12(10)18/h2-5,13H,1,6-9H2,(H,21,23)
InChIKeyMIWYYTUATGZXER-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide (CID 172887592) is N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)Cc2c(F)cccc2Cl)CCC1(F)F.
What is the InChIKey of N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The InChIKey is MIWYYTUATGZXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/c1-2-14(23)21-13-9-22(7-6-16(13,19)20)15(24)8-10-11(17)4-3-5-12(10)18/h2-5,13H,1,6-9H2,(H,21,23).
What are the key properties of N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide?
N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide has a molecular weight of 360.76 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chloro-6-fluorophenyl)acetyl]-4,4-difluoropiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 172887592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).