N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide

C25H29FN2O4 — CID 92601419

IUPACN-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)NCCc3cccc(F)c3)CCOCC2)C1
InChIInChI=1S/C25H29FN2O4/c1-30-23-8-3-2-7-21(23)22-16-20(32-28-22)17-25(10-13-31-14-11-25)24(29)27-12-9-18-5-4-6-19(26)15-18/h2-8,15,20H,9-14,16-17H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyGYRWUUJPTXTQGT-FQEVSTJZSA-N
MW440.52 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide

N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide (PubChem CID 92601419) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
PubChem CID92601419
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)NCCc3cccc(F)c3)CCOCC2)C1
InChIInChI=1S/C25H29FN2O4/c1-30-23-8-3-2-7-21(23)22-16-20(32-28-22)17-25(10-13-31-14-11-25)24(29)27-12-9-18-5-4-6-19(26)15-18/h2-8,15,20H,9-14,16-17H2,1H3,(H,27,29)/t20-/m0/s1
InChIKeyGYRWUUJPTXTQGT-FQEVSTJZSA-N
XLogP3.87
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 110215427
4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
CID 110215419
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520
4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
CID 110215352
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 92601395
N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 46954516
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide (CID 92601419) is N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide is COc1ccccc1C1=NO[C@H](CC2(C(=O)NCCc3cccc(F)c3)CCOCC2)C1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The InChIKey is GYRWUUJPTXTQGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-30-23-8-3-2-7-21(23)22-16-20(32-28-22)17-25(10-13-31-14-11-25)24(29)27-12-9-18-5-4-6-19(26)15-18/h2-8,15,20H,9-14,16-17H2,1H3,(H,27,29)/t20-/m0/s1.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 92601419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).