N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H21FN2O5 — CID 3237190

IUPACN-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C20H21FN2O5/c1-25-16-8-13(9-17(26-2)19(16)27-3)15-10-18(28-23-15)20(24)22-11-12-4-6-14(21)7-5-12/h4-9,18H,10-11H2,1-3H3,(H,22,24)
InChIKeyYUDZGTCHSGKBDT-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.66
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3237190) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3237190
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C20H21FN2O5/c1-25-16-8-13(9-17(26-2)19(16)27-3)15-10-18(28-23-15)20(24)22-11-12-4-6-14(21)7-5-12/h4-9,18H,10-11H2,1-3H3,(H,22,24)
InChIKeyYUDZGTCHSGKBDT-UHFFFAOYSA-N
XLogP2.66
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638425
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095928
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
(5S)-N-tert-butyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26818710
(5S)-N-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503947
3-(3-fluorophenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55644791
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
(5R)-3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638550
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071810
(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503951
(5S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503726

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3237190) is N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YUDZGTCHSGKBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-25-16-8-13(9-17(26-2)19(16)27-3)15-10-18(28-23-15)20(24)22-11-12-4-6-14(21)7-5-12/h4-9,18H,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3237190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).