3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C23H27F2N3O2 — CID 7415390

IUPAC3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3F)C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C23H27F2N3O2/c1-15-5-7-16(8-6-15)21-12-19(30-27-21)14-28(22(29)26-23(2,3)4)13-17-9-10-18(24)11-20(17)25/h5-11,19H,12-14H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeySVMUDXIFOPPVOK-IBGZPJMESA-N
MW415.48 g/mol
LogP4.78
Rot. Bonds5

About 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 7415390) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID7415390
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3F)C(=O)NC(C)(C)C)C2)cc1
InChIInChI=1S/C23H27F2N3O2/c1-15-5-7-16(8-6-15)21-12-19(30-27-21)14-28(22(29)26-23(2,3)4)13-17-9-10-18(24)11-20(17)25/h5-11,19H,12-14H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeySVMUDXIFOPPVOK-IBGZPJMESA-N
XLogP4.78
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 46127422
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
3-tert-butyl-1-[(2-fluorophenyl)methyl]-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816151
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 42790194
N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 42789867
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
N-[(2-fluorophenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789915
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 42815821
3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 7415390) is 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is Cc1ccc(C2=NO[C@H](CN(Cc3ccc(F)cc3F)C(=O)NC(C)(C)C)C2)cc1.
What is the InChIKey of 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is SVMUDXIFOPPVOK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-15-5-7-16(8-6-15)21-12-19(30-27-21)14-28(22(29)26-23(2,3)4)13-17-9-10-18(24)11-20(17)25/h5-11,19H,12-14H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 415.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 7415390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).