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

C21H23F3N4O2 — CID 42816129

IUPAC3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccccn2)=NO1
InChIInChI=1S/C21H23F3N4O2/c1-14(2)26-20(29)28(12-15-6-8-16(9-7-15)21(22,23)24)13-17-11-19(27-30-17)18-5-3-4-10-25-18/h3-10,14,17H,11-13H2,1-2H3,(H,26,29)
InChIKeyHODQEAFINBYQGH-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.21
Rot. Bonds6

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

3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 42816129) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID42816129
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccccn2)=NO1
InChIInChI=1S/C21H23F3N4O2/c1-14(2)26-20(29)28(12-15-6-8-16(9-7-15)21(22,23)24)13-17-11-19(27-30-17)18-5-3-4-10-25-18/h3-10,14,17H,11-13H2,1-2H3,(H,26,29)
InChIKeyHODQEAFINBYQGH-UHFFFAOYSA-N
XLogP4.21
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(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
1-benzyl-3-propan-2-yl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 46137998
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
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740
1-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42790368
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 42669714
N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46137904
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976
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
N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46127414
N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115802

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 42816129) is 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1ccc(C(F)(F)F)cc1)CC1CC(c2ccccn2)=NO1.
What is the InChIKey of 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is HODQEAFINBYQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-14(2)26-20(29)28(12-15-6-8-16(9-7-15)21(22,23)24)13-17-11-19(27-30-17)18-5-3-4-10-25-18/h3-10,14,17H,11-13H2,1-2H3,(H,26,29).
What are the key properties of 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 420.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 42816129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).