(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C25H26F3N3O3 — CID 66548004

IUPAC(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1nc2cccc(C(=O)N3CCC4(CC3)CN(CC(F)(F)F)CC(c3ccccc3)O4)c2o1
InChIInChI=1S/C25H26F3N3O3/c1-17-29-20-9-5-8-19(22(20)33-17)23(32)31-12-10-24(11-13-31)15-30(16-25(26,27)28)14-21(34-24)18-6-3-2-4-7-18/h2-9,21H,10-16H2,1H3
InChIKeyLWXOZHYZRJHYLQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.75
Rot. Bonds3

About (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 66548004) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID66548004
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1nc2cccc(C(=O)N3CCC4(CC3)CN(CC(F)(F)F)CC(c3ccccc3)O4)c2o1
InChIInChI=1S/C25H26F3N3O3/c1-17-29-20-9-5-8-19(22(20)33-17)23(32)31-12-10-24(11-13-31)15-30(16-25(26,27)28)14-21(34-24)18-6-3-2-4-7-18/h2-9,21H,10-16H2,1H3
InChIKeyLWXOZHYZRJHYLQ-UHFFFAOYSA-N
XLogP4.75
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 66548004) is (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is Cc1nc2cccc(C(=O)N3CCC4(CC3)CN(CC(F)(F)F)CC(c3ccccc3)O4)c2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is LWXOZHYZRJHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-17-29-20-9-5-8-19(22(20)33-17)23(32)31-12-10-24(11-13-31)15-30(16-25(26,27)28)14-21(34-24)18-6-3-2-4-7-18/h2-9,21H,10-16H2,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 473.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-7-yl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 66548004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).