9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane

C36H39F6N3O3S — CID 157431090

IUPAC9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
SMILESO=C1OC2(CCN(Cc3ccccc3)CC2)CCN1C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1.S
InChIInChI=1S/C36H37F6N3O3.H2S/c37-35(38,39)28-20-27(21-29(22-28)36(40,41)42)32(46)44-15-11-30(23-31(44)19-25-7-3-1-4-8-25)45-18-14-34(48-33(45)47)12-16-43(17-13-34)24-26-9-5-2-6-10-26;/h1-10,20-22,30-31H,11-19,23-24H2;1H2
InChIKeyBQNUFWSDDNAYNM-UHFFFAOYSA-N
MW707.78 g/mol
LogP7.93
Rot. Bonds6

About 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane

9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane (PubChem CID 157431090) has the molecular formula C36H39F6N3O3S and a molecular weight of 707.78 g/mol. Its IUPAC name is 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane.

Molecular Properties

Compound Name9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
PubChem CID157431090
Molecular FormulaC36H39F6N3O3S
Molecular Weight707.78 g/mol
Exact Mass707.26
IUPAC Name9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
SMILESO=C1OC2(CCN(Cc3ccccc3)CC2)CCN1C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1.S
InChIInChI=1S/C36H37F6N3O3.H2S/c37-35(38,39)28-20-27(21-29(22-28)36(40,41)42)32(46)44-15-11-30(23-31(44)19-25-7-3-1-4-8-25)45-18-14-34(48-33(45)47)12-16-43(17-13-34)24-26-9-5-2-6-10-26;/h1-10,20-22,30-31H,11-19,23-24H2;1H2
InChIKeyBQNUFWSDDNAYNM-UHFFFAOYSA-N
XLogP7.93
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane with MolForge

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Related Compounds

9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 11707369
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678
[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
CID 87502508
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[2-benzyl-4-[4-[1-(4,5-dihydroimidazole-1-carbonyl)piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 154541470
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 10417330
1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 58603183
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 10326939
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 10462049
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 22947889
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane?
The IUPAC name of 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane (CID 157431090) is 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane.
What is the SMILES notation for 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane?
The canonical SMILES for 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane is O=C1OC2(CCN(Cc3ccccc3)CC2)CCN1C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1.S.
What is the InChIKey of 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane?
The InChIKey is BQNUFWSDDNAYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3O3.H2S/c37-35(38,39)28-20-27(21-29(22-28)36(40,41)42)32(46)44-15-11-30(23-31(44)19-25-7-3-1-4-8-25)45-18-14-34(48-33(45)47)12-16-43(17-13-34)24-26-9-5-2-6-10-26;/h1-10,20-22,30-31H,11-19,23-24H2;1H2.
What are the key properties of 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane?
9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane has a molecular weight of 707.78 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane is sourced from PubChem (CID 157431090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).