1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea

C24H28F3N3O4 — CID 93308139

IUPAC1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)C)C2)cc1OC
InChIInChI=1S/C24H28F3N3O4/c1-15(2)28-23(31)30(13-16-6-5-7-18(10-16)24(25,26)27)14-19-12-20(29-34-19)17-8-9-21(32-3)22(11-17)33-4/h5-11,15,19H,12-14H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyOLTSPRSIUHZUDQ-IBGZPJMESA-N
MW479.50 g/mol
LogP4.84
Rot. Bonds8

About 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 93308139) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID93308139
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)C)C2)cc1OC
InChIInChI=1S/C24H28F3N3O4/c1-15(2)28-23(31)30(13-16-6-5-7-18(10-16)24(25,26)27)14-19-12-20(29-34-19)17-8-9-21(32-3)22(11-17)33-4/h5-11,15,19H,12-14H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyOLTSPRSIUHZUDQ-IBGZPJMESA-N
XLogP4.84
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308160
N-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 46137814
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93128516
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077
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
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 93115713
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308158
N-[[(5R)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115712
3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785
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-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 93308139) is 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is COc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)NC(C)C)C2)cc1OC.
What is the InChIKey of 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is OLTSPRSIUHZUDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-15(2)28-23(31)30(13-16-6-5-7-18(10-16)24(25,26)27)14-19-12-20(29-34-19)17-8-9-21(32-3)22(11-17)33-4/h5-11,15,19H,12-14H2,1-4H3,(H,28,31)/t19-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 479.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 93308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).