(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C26H31F3N2O4S — CID 70906276

IUPAC(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)cc1C
InChIInChI=1S/C26H31F3N2O4S/c1-3-36(33,34)23-10-9-21(15-19(23)2)24(32)31-13-11-25(12-14-31)17-30(18-26(27,28)29)16-22(35-25)20-7-5-4-6-8-20/h4-10,15,22H,3,11-14,16-18H2,1-2H3
InChIKeyLAHJUHADBOAFRH-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.40
Rot. Bonds5

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

(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 70906276) has the molecular formula C26H31F3N2O4S and a molecular weight of 524.61 g/mol. Its IUPAC name is (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID70906276
Molecular FormulaC26H31F3N2O4S
Molecular Weight524.61 g/mol
Exact Mass524.20
IUPAC Name(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)cc1C
InChIInChI=1S/C26H31F3N2O4S/c1-3-36(33,34)23-10-9-21(15-19(23)2)24(32)31-13-11-25(12-14-31)17-30(18-26(27,28)29)16-22(35-25)20-7-5-4-6-8-20/h4-10,15,22H,3,11-14,16-18H2,1-2H3
InChIKeyLAHJUHADBOAFRH-UHFFFAOYSA-N
XLogP4.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]pyridine-3-carbonitrile
CID 66548002
(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
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
CID 89088404
(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66548535
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone
CID 146735987
(3-methoxy-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906347
[4-(2,2-difluoropropyl)-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906456
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 123839158
[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
CID 89088387
[4-(2,2-difluoroethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(6-methoxy-2-pyridinyl)methanone
CID 89088409

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 70906276) is (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is CCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(F)F)CC(c2ccccc2)O3)cc1C.
What is the InChIKey of (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is LAHJUHADBOAFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4S/c1-3-36(33,34)23-10-9-21(15-19(23)2)24(32)31-13-11-25(12-14-31)17-30(18-26(27,28)29)16-22(35-25)20-7-5-4-6-8-20/h4-10,15,22H,3,11-14,16-18H2,1-2H3.
What are the key properties of (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 524.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 70906276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).