(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C31H48F3N5O6S — CID 25031577

IUPAC(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H48F3N5O6S/c1-5-6-7-24-21-37(20-23-8-14-39(15-9-23)46(4,42)43)28(41)44-30(24)12-18-38(19-13-30)29(3)10-16-36(17-11-29)27(40)25-22(2)35-45-26(25)31(32,33)34/h23-24H,5-21H2,1-4H3/t24-/m0/s1
InChIKeyGTPBYVNGYQMQFT-DEOSSOPVSA-N
MW675.82 g/mol
LogP4.76
Rot. Bonds8

About (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 25031577) has the molecular formula C31H48F3N5O6S and a molecular weight of 675.82 g/mol. Its IUPAC name is (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID25031577
Molecular FormulaC31H48F3N5O6S
Molecular Weight675.82 g/mol
Exact Mass675.33
IUPAC Name(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H48F3N5O6S/c1-5-6-7-24-21-37(20-23-8-14-39(15-9-23)46(4,42)43)28(41)44-30(24)12-18-38(19-13-30)29(3)10-16-36(17-11-29)27(40)25-22(2)35-45-26(25)31(32,33)34/h23-24H,5-21H2,1-4H3/t24-/m0/s1
InChIKeyGTPBYVNGYQMQFT-DEOSSOPVSA-N
XLogP4.76
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

methyl (1S,5R)-6-[[7-butyl-3-[4-methyl-1-[3-methyl-5-(trifluoromethyl)isoxazole-4-carbonyl]-4-piperidyl]-10-oxo-11-oxa-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69067075
5-Butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 86574938
methyl (1S,5R)-6-[[(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25031489
(5S)-3-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 25031575
methyl 4-[[(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate
CID 25031578
(5S)-3-[(1-acetylpiperidin-4-yl)methyl]-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 25031672
(5S)-3-[(1-acetylpiperidin-3-yl)methyl]-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 25031674
Methyl 4-[[5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate
CID 68719409
5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1S)-2-oxo-1-piperidin-4-ylpropyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 68720270
5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 68720515
5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1S)-2-oxo-1-piperidin-3-ylpropyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 68720710
5-Butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-(2-oxo-1-piperidin-4-ylpropyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 69057757

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 25031577) is (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(CC2CCN(S(C)(=O)=O)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is GTPBYVNGYQMQFT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H48F3N5O6S/c1-5-6-7-24-21-37(20-23-8-14-39(15-9-23)46(4,42)43)28(41)44-30(24)12-18-38(19-13-30)29(3)10-16-36(17-11-29)27(40)25-22(2)35-45-26(25)31(32,33)34/h23-24H,5-21H2,1-4H3/t24-/m0/s1.
What are the key properties of (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 675.82 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 25031577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).