1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

C13H13ClF2N2O2 — CID 177307163

IUPAC1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](c2ccnc(Cl)c2)COC[C@H]1C(F)F
InChIInChI=1S/C13H13ClF2N2O2/c1-2-12(19)18-9(6-20-7-10(18)13(15)16)8-3-4-17-11(14)5-8/h2-5,9-10,13H,1,6-7H2/t9-,10-/m0/s1
InChIKeyOFUBZUCRUFVCFK-UWVGGRQHSA-N
MW302.71 g/mol
LogP2.45
Rot. Bonds3

About 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 177307163) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID177307163
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](c2ccnc(Cl)c2)COC[C@H]1C(F)F
InChIInChI=1S/C13H13ClF2N2O2/c1-2-12(19)18-9(6-20-7-10(18)13(15)16)8-3-4-17-11(14)5-8/h2-5,9-10,13H,1,6-7H2/t9-,10-/m0/s1
InChIKeyOFUBZUCRUFVCFK-UWVGGRQHSA-N
XLogP2.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(2-chloro-6-imidazo[1,2-a]pyridin-7-yl-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632166
1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 171499553
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
4-[(2-chloro-4-pyridinyl)methyl]morpholine-3-carboxamide
CID 83092821
4-(2-chloro-4-pyridinyl)piperidine-1-carbaldehyde
CID 170562542
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[15-(5-amino-2-chlorophenyl)-14,16-difluoro-11-hydroxy-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]prop-2-en-1-one
CID 167204200
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (CID 177307163) is 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](c2ccnc(Cl)c2)COC[C@H]1C(F)F.
What is the InChIKey of 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is OFUBZUCRUFVCFK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-2-12(19)18-9(6-20-7-10(18)13(15)16)8-3-4-17-11(14)5-8/h2-5,9-10,13H,1,6-7H2/t9-,10-/m0/s1.
What are the key properties of 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 302.71 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 177307163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).