[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol

C17H21F3N2O4 — CID 166557943

IUPAC[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
SMILESCC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3
InChIKeyQHVJVVDTTDRZFH-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.57
Rot. Bonds5

About [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol

[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol (PubChem CID 166557943) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol.

Molecular Properties

Compound Name[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
PubChem CID166557943
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
SMILESCC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3
InChIKeyQHVJVVDTTDRZFH-UHFFFAOYSA-N
XLogP2.57
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The IUPAC name of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol (CID 166557943) is [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol.
What is the SMILES notation for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The canonical SMILES for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol is CC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1.
What is the InChIKey of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The InChIKey is QHVJVVDTTDRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3.
What are the key properties of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol has a molecular weight of 374.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol is sourced from PubChem (CID 166557943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).