8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H33F3N2O4S — CID 66901761

IUPAC8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(C)(C)c1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)cc1
InChIInChI=1S/C27H33F3N2O4S/c1-4-25(2,3)22-9-7-21(8-10-22)18-37(34,35)32-15-13-26(14-16-32)19-31(24(33)36-26)17-20-5-11-23(12-6-20)27(28,29)30/h5-12H,4,13-19H2,1-3H3
InChIKeyPWDOXNBEJUEWPE-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.71
Rot. Bonds7

About 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901761) has the molecular formula C27H33F3N2O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901761
Molecular FormulaC27H33F3N2O4S
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(C)(C)c1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)cc1
InChIInChI=1S/C27H33F3N2O4S/c1-4-25(2,3)22-9-7-21(8-10-22)18-37(34,35)32-15-13-26(14-16-32)19-31(24(33)36-26)17-20-5-11-23(12-6-20)27(28,29)30/h5-12H,4,13-19H2,1-3H3
InChIKeyPWDOXNBEJUEWPE-UHFFFAOYSA-N
XLogP5.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901761) is 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCC(C)(C)c1ccc(CS(=O)(=O)N2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cc2)C(=O)O3)cc1.
What is the InChIKey of 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PWDOXNBEJUEWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4S/c1-4-25(2,3)22-9-7-21(8-10-22)18-37(34,35)32-15-13-26(14-16-32)19-31(24(33)36-26)17-20-5-11-23(12-6-20)27(28,29)30/h5-12H,4,13-19H2,1-3H3.
What are the key properties of 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 538.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-methylbutan-2-yl)phenyl]methylsulfonyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).