(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

C32H46F3N5O5 — CID 25031575

IUPAC(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
SMILESCCCC[C@H]1CN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H46F3N5O5/c1-5-6-7-22-16-39(19-25-23-17-38(21(3)41)18-24(23)25)29(43)44-31(22)10-14-40(15-11-31)30(4)8-12-37(13-9-30)28(42)26-20(2)36-45-27(26)32(33,34)35/h22-25H,5-19H2,1-4H3/t22-,23-,24+,25?/m0/s1
InChIKeyIRJXYWKJYPPFKX-YTGPUZKVSA-N
MW637.74 g/mol
LogP4.81
Rot. Bonds7

About (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

(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 (PubChem CID 25031575) has the molecular formula C32H46F3N5O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25031575
Molecular FormulaC32H46F3N5O5
Molecular Weight637.74 g/mol
Exact Mass637.35
IUPAC Name(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
SMILESCCCC[C@H]1CN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H46F3N5O5/c1-5-6-7-22-16-39(19-25-23-17-38(21(3)41)18-24(23)25)29(43)44-31(22)10-14-40(15-11-31)30(4)8-12-37(13-9-30)28(42)26-20(2)36-45-27(26)32(33,34)35/h22-25H,5-19H2,1-4H3/t22-,23-,24+,25?/m0/s1
InChIKeyIRJXYWKJYPPFKX-YTGPUZKVSA-N
XLogP4.81
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.74
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

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)-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
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1CN(CC2[C@H]3CN(C(C)=O)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of (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?
The InChIKey is IRJXYWKJYPPFKX-YTGPUZKVSA-N. The full InChI is InChI=1S/C32H46F3N5O5/c1-5-6-7-22-16-39(19-25-23-17-38(21(3)41)18-24(23)25)29(43)44-31(22)10-14-40(15-11-31)30(4)8-12-37(13-9-30)28(42)26-20(2)36-45-27(26)32(33,34)35/h22-25H,5-19H2,1-4H3/t22-,23-,24+,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.74 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).