1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea

C28H23F2N3O2 — CID 93116064

IUPAC1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1cccc2ccccc12)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C28H23F2N3O2/c29-21-14-12-19(13-15-21)17-33(18-22-16-27(32-35-22)24-9-3-4-10-25(24)30)28(34)31-26-11-5-7-20-6-1-2-8-23(20)26/h1-15,22H,16-18H2,(H,31,34)/t22-/m1/s1
InChIKeyJBROJNFVYCMYAX-JOCHJYFZSA-N
MW471.51 g/mol
LogP6.35
Rot. Bonds6

About 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea

1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea (PubChem CID 93116064) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
PubChem CID93116064
Molecular FormulaC28H23F2N3O2
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1cccc2ccccc12)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C28H23F2N3O2/c29-21-14-12-19(13-15-21)17-33(18-22-16-27(32-35-22)24-9-3-4-10-25(24)30)28(34)31-26-11-5-7-20-6-1-2-8-23(20)26/h1-15,22H,16-18H2,(H,31,34)/t22-/m1/s1
InChIKeyJBROJNFVYCMYAX-JOCHJYFZSA-N
XLogP6.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 42790410
N-benzyl-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42790217
N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 93116044
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 7231245
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
CID 42790221
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
N-benzyl-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789990
1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
CID 93307781

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea (CID 93116064) is 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea is O=C(Nc1cccc2ccccc12)N(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2F)=NO1.
What is the InChIKey of 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea?
The InChIKey is JBROJNFVYCMYAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c29-21-14-12-19(13-15-21)17-33(18-22-16-27(32-35-22)24-9-3-4-10-25(24)30)28(34)31-26-11-5-7-20-6-1-2-8-23(20)26/h1-15,22H,16-18H2,(H,31,34)/t22-/m1/s1.
What are the key properties of 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea?
1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea has a molecular weight of 471.51 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 93116064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).