1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C17H22F3N3O3 — CID 97020241

IUPAC1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESC[C@@H](COCC(F)(F)F)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C17H22F3N3O3/c1-10(8-25-9-17(18,19)20)21-15(24)22-11-5-6-13-12(7-11)23-14(26-13)16(2,3)4/h5-7,10H,8-9H2,1-4H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyWHWMXDVHFSKVBO-JTQLQIEISA-N
MW373.38 g/mol
LogP4.21
Rot. Bonds5

About 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 97020241) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID97020241
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESC[C@@H](COCC(F)(F)F)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C17H22F3N3O3/c1-10(8-25-9-17(18,19)20)21-15(24)22-11-5-6-13-12(7-11)23-14(26-13)16(2,3)4/h5-7,10H,8-9H2,1-4H3,(H2,21,22,24)/t10-/m0/s1
InChIKeyWHWMXDVHFSKVBO-JTQLQIEISA-N
XLogP4.21
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 71883809
1-(5-hydroxypentan-2-yl)-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 75494987
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1-hydroxypent-4-yn-2-yl)urea
CID 126820715
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
4-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)pentanamide
CID 120560417
1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 97317824
1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 99824651
2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid
CID 122078541
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 38234162
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455
3-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-phenylpropanamide;hydrochloride
CID 119949951
N-(2-tert-butyl-1,3-benzoxazol-5-yl)pyridine-2-carboxamide
CID 46416181

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 97020241) is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is C[C@@H](COCC(F)(F)F)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is WHWMXDVHFSKVBO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-10(8-25-9-17(18,19)20)21-15(24)22-11-5-6-13-12(7-11)23-14(26-13)16(2,3)4/h5-7,10H,8-9H2,1-4H3,(H2,21,22,24)/t10-/m0/s1.
What are the key properties of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 373.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 97020241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).