(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H22FN3O3 — CID 52534801

IUPAC(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1c(C)cnc(CN(C)C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1C
InChIInChI=1S/C20H22FN3O3/c1-12-10-22-17(13(2)19(12)26-4)11-24(3)20(25)18-9-16(23-27-18)14-6-5-7-15(21)8-14/h5-8,10,18H,9,11H2,1-4H3/t18-/m0/s1
InChIKeyHWNMIAMJROZDLD-SFHVURJKSA-N
MW371.41 g/mol
LogP3.00
Rot. Bonds5

About (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 52534801) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID52534801
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1c(C)cnc(CN(C)C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1C
InChIInChI=1S/C20H22FN3O3/c1-12-10-22-17(13(2)19(12)26-4)11-24(3)20(25)18-9-16(23-27-18)14-6-5-7-15(21)8-14/h5-8,10,18H,9,11H2,1-4H3/t18-/m0/s1
InChIKeyHWNMIAMJROZDLD-SFHVURJKSA-N
XLogP3.00
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51089120
(5S)-3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94658216
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 49353685
(5R)-3-(3-fluorophenyl)-N-methyl-N-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 98753135
(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503951
1-(3-fluorophenyl)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
CID 62621914
tert-butyl N-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 138578476
ethyl 3-[cyclopropylmethyl-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]propanoate
CID 95345309
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
(1R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 94839941
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 24712066

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 52534801) is (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1c(C)cnc(CN(C)C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1C.
What is the InChIKey of (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HWNMIAMJROZDLD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-12-10-22-17(13(2)19(12)26-4)11-24(3)20(25)18-9-16(23-27-18)14-6-5-7-15(21)8-14/h5-8,10,18H,9,11H2,1-4H3/t18-/m0/s1.
What are the key properties of (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 52534801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).