1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

C19H22ClFN2O2 — CID 172889386

IUPAC1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]1C(=O)N1CCC(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H22ClFN2O2/c1-2-18(24)23-11-8-17(23)19(25)22-9-6-13(7-10-22)12-14-15(20)4-3-5-16(14)21/h2-5,13,17H,1,6-12H2/t17-/m0/s1
InChIKeyQNXYGRABPXWDCB-KRWDZBQOSA-N
MW364.85 g/mol
LogP3.05
Rot. Bonds4

About 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 172889386) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID172889386
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]1C(=O)N1CCC(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H22ClFN2O2/c1-2-18(24)23-11-8-17(23)19(25)22-9-6-13(7-10-22)12-14-15(20)4-3-5-16(14)21/h2-5,13,17H,1,6-12H2/t17-/m0/s1
InChIKeyQNXYGRABPXWDCB-KRWDZBQOSA-N
XLogP3.05
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 ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (CID 172889386) is 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]1C(=O)N1CCC(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QNXYGRABPXWDCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-2-18(24)23-11-8-17(23)19(25)22-9-6-13(7-10-22)12-14-15(20)4-3-5-16(14)21/h2-5,13,17H,1,6-12H2/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 364.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).