1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C19H22ClFN2O2 — CID 166412990

IUPAC1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CC(Cc3c(F)cccc3Cl)C2)C1
InChIInChI=1S/C19H22ClFN2O2/c1-2-18(24)22-8-4-5-14(12-22)19(25)23-10-13(11-23)9-15-16(20)6-3-7-17(15)21/h2-3,6-7,13-14H,1,4-5,8-12H2
InChIKeyJLINQKOJYBTRMR-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.90
Rot. Bonds4

About 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412990) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412990
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CC(Cc3c(F)cccc3Cl)C2)C1
InChIInChI=1S/C19H22ClFN2O2/c1-2-18(24)22-8-4-5-14(12-22)19(25)23-10-13(11-23)9-15-16(20)6-3-7-17(15)21/h2-3,6-7,13-14H,1,4-5,8-12H2
InChIKeyJLINQKOJYBTRMR-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 172889386
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 51950903
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412990) is 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CC(Cc3c(F)cccc3Cl)C2)C1.
What is the InChIKey of 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JLINQKOJYBTRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-2-18(24)22-8-4-5-14(12-22)19(25)23-10-13(11-23)9-15-16(20)6-3-7-17(15)21/h2-3,6-7,13-14H,1,4-5,8-12H2.
What are the key properties of 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 364.85 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).