1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C28H29F3N4O3 — CID 93115844

IUPAC1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@H]1CC(c2ccc(N(C)C)cc2)=NO1
InChIInChI=1S/C28H29F3N4O3/c1-34(2)22-14-10-20(11-15-22)25-16-23(38-33-25)18-35(17-19-8-12-21(13-9-19)28(29,30)31)27(36)32-24-6-4-5-7-26(24)37-3/h4-15,23H,16-18H2,1-3H3,(H,32,36)/t23-/m1/s1
InChIKeyAZKAXNYKMNVODI-HSZRJFAPSA-N
MW526.56 g/mol
LogP6.01
Rot. Bonds8

About 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 93115844) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID93115844
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@H]1CC(c2ccc(N(C)C)cc2)=NO1
InChIInChI=1S/C28H29F3N4O3/c1-34(2)22-14-10-20(11-15-22)25-16-23(38-33-25)18-35(17-19-8-12-21(13-9-19)28(29,30)31)27(36)32-24-6-4-5-7-26(24)37-3/h4-15,23H,16-18H2,1-3H3,(H,32,36)/t23-/m1/s1
InChIKeyAZKAXNYKMNVODI-HSZRJFAPSA-N
XLogP6.01
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077
N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46127414
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93115672
N-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115677
1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 93308103
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816114
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 42816112
3-(2-methoxyphenyl)-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790434
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
CID 93307781
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 93115844) is 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc(C(F)(F)F)cc1)C[C@H]1CC(c2ccc(N(C)C)cc2)=NO1.
What is the InChIKey of 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is AZKAXNYKMNVODI-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-34(2)22-14-10-20(11-15-22)25-16-23(38-33-25)18-35(17-19-8-12-21(13-9-19)28(29,30)31)27(36)32-24-6-4-5-7-26(24)37-3/h4-15,23H,16-18H2,1-3H3,(H,32,36)/t23-/m1/s1.
What are the key properties of 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 526.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 93115844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).