5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide

C18H17ClF3N3O2 — CID 171499203

IUPAC5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc([C@@H]3COC[C@@H](C(F)F)N3)cc(Cl)n2)ccc1F
InChIInChI=1S/C18H17ClF3N3O2/c1-23-18(26)11-4-9(2-3-12(11)20)13-5-10(6-16(19)25-13)14-7-27-8-15(24-14)17(21)22/h2-6,14-15,17,24H,7-8H2,1H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyRWIKYPWTTBOMCZ-GJZGRUSLSA-N
MW399.80 g/mol
LogP3.20
Rot. Bonds4

About 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide

5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 171499203) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID171499203
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc([C@@H]3COC[C@@H](C(F)F)N3)cc(Cl)n2)ccc1F
InChIInChI=1S/C18H17ClF3N3O2/c1-23-18(26)11-4-9(2-3-12(11)20)13-5-10(6-16(19)25-13)14-7-27-8-15(24-14)17(21)22/h2-6,14-15,17,24H,7-8H2,1H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyRWIKYPWTTBOMCZ-GJZGRUSLSA-N
XLogP3.20
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluorobenzamide
CID 171499854
N-[6-[4-fluoro-3-(methylcarbamoyl)phenyl]pyridazin-3-yl]-1,3-thiazole-4-carboxamide
CID 178030289
2-fluoro-5-(furan-2-yl)-N-methylbenzamide
CID 168525507
5-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-fluoro-N-methylbenzamide
CID 156538065
2-fluoro-5-(5-formylfuran-2-yl)-N-methylbenzamide
CID 169332851
4-(6-chloropyridazin-3-yl)-N-ethyl-2-fluorobenzamide
CID 90060790
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
3-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-6-oxo-1H-pyridazine-5-carboxamide
CID 150536547
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
2-fluoro-5-formyl-N-methylbenzamide
CID 131591850
5-chloro-2-fluoro-N-(3-propan-2-yl-1,2-oxazol-5-yl)benzamide
CID 60707770
N-(2,6-dichloropyrimidin-4-yl)-2-fluoro-5-methylbenzamide
CID 114073080

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide (CID 171499203) is 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cc([C@@H]3COC[C@@H](C(F)F)N3)cc(Cl)n2)ccc1F.
What is the InChIKey of 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is RWIKYPWTTBOMCZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-23-18(26)11-4-9(2-3-12(11)20)13-5-10(6-16(19)25-13)14-7-27-8-15(24-14)17(21)22/h2-6,14-15,17,24H,7-8H2,1H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 399.80 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-4-[(3R,5S)-5-(difluoromethyl)morpholin-3-yl]-2-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 171499203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).