(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide

C21H18F3N3O3 — CID 142592266

IUPAC(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESCOc1cccc(-c2onc3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1
InChIInChI=1S/C21H18F3N3O3/c1-11-6-18-15(20(30-26-18)12-4-3-5-14(7-12)29-2)10-27(11)21(28)25-13-8-16(22)19(24)17(23)9-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,25,28)/t11-/m0/s1
InChIKeyCSPSBSBIFTWULU-NSHDSACASA-N
MW417.39 g/mol
LogP4.75
Rot. Bonds3

About (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide

(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 142592266) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
PubChem CID142592266
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
SMILESCOc1cccc(-c2onc3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1
InChIInChI=1S/C21H18F3N3O3/c1-11-6-18-15(20(30-26-18)12-4-3-5-14(7-12)29-2)10-27(11)21(28)25-13-8-16(22)19(24)17(23)9-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,25,28)/t11-/m0/s1
InChIKeyCSPSBSBIFTWULU-NSHDSACASA-N
XLogP4.75
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluoro-5-methylphenyl)-3-(3-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 157396435
(6S)-3-(3-fluorophenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592291
(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(3-isocyanophenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(2-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(3-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide;(6S)-N-(3,4-difluoro-5-methylphenyl)-3-(4-methoxyphenyl)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 159704543
(6S)-6-methyl-3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 155131327
(6S)-3-cyclopentyl-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592259
(2S)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057773
(3R)-N-(3,4-difluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7347891
(4S)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 142592276
N-(3-chloro-4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039437
N-(3-chloro-4,5-difluorophenyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434851
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
CID 155226176

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide (CID 142592266) is (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide is COc1cccc(-c2onc3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)c1.
What is the InChIKey of (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is CSPSBSBIFTWULU-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-11-6-18-15(20(30-26-18)12-4-3-5-14(7-12)29-2)10-27(11)21(28)25-13-8-16(22)19(24)17(23)9-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,25,28)/t11-/m0/s1.
What are the key properties of (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide?
(6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3-methoxyphenyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 142592266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).