1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

C15H18F3N3O3 — CID 97317824

IUPAC1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESC[C@H](CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C[C@@H](C)O
InChIInChI=1S/C15H18F3N3O3/c1-8(5-9(2)22)7-19-14(23)20-10-3-4-12-11(6-10)21-13(24-12)15(16,17)18/h3-4,6,8-9,22H,5,7H2,1-2H3,(H2,19,20,23)/t8-,9+/m0/s1
InChIKeyBMJYZVAUDPJQIJ-DTWKUNHWSA-N
MW345.32 g/mol
LogP3.38
Rot. Bonds5

About 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (PubChem CID 97317824) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
PubChem CID97317824
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
SMILESC[C@H](CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C[C@@H](C)O
InChIInChI=1S/C15H18F3N3O3/c1-8(5-9(2)22)7-19-14(23)20-10-3-4-12-11(6-10)21-13(24-12)15(16,17)18/h3-4,6,8-9,22H,5,7H2,1-2H3,(H2,19,20,23)/t8-,9+/m0/s1
InChIKeyBMJYZVAUDPJQIJ-DTWKUNHWSA-N
XLogP3.38
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Acetamide, n-(2-methyl-5-benzoxazolyl)-
CID 275495
1-Piperidinecarboxamide, 4-(2-benzoxazolyl)-N-(2-methoxyphenyl)-
CID 1429829
2-methyl-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 24752291
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 46264508
N-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
CID 130270044
N-(2-furylmethyl)-N'-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893290
N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(4-methylphenyl)urea
CID 893592
1-Benzyl-3-(2-methyl-benzooxazol-5-yl)-urea
CID 893626
N-[2-(1-cyclohexen-1-yl)ethyl]-N'-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893863
1-(4-Methoxyphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 894044
1-Allyl-3-(2-methyl-benzooxazol-5-yl)-1-phenyl-urea
CID 900396
2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1-indolinecarboxamide
CID 2942501

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (CID 97317824) is 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is C[C@H](CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C[C@@H](C)O.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
The InChIKey is BMJYZVAUDPJQIJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-8(5-9(2)22)7-19-14(23)20-10-3-4-12-11(6-10)21-13(24-12)15(16,17)18/h3-4,6,8-9,22H,5,7H2,1-2H3,(H2,19,20,23)/t8-,9+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?
1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea has a molecular weight of 345.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is sourced from PubChem (CID 97317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).