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

C32H48F3N5O5 — CID 68720270

IUPAC5-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
SMILESCCCCC1CN([C@H](C(C)=O)C2CCNCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O5/c1-5-6-7-24-20-40(26(22(3)41)23-8-14-36-15-9-23)29(43)44-31(24)12-18-39(19-13-31)30(4)10-16-38(17-11-30)28(42)25-21(2)37-45-27(25)32(33,34)35/h23-24,26,36H,5-20H2,1-4H3/t24?,26-/m1/s1
InChIKeyCANSMVYPMFIGPY-JUERFOTFSA-N
MW639.76 g/mol
LogP5.05
Rot. Bonds8

About 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

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 (PubChem CID 68720270) has the molecular formula C32H48F3N5O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID68720270
Molecular FormulaC32H48F3N5O5
Molecular Weight639.76 g/mol
Exact Mass639.36
IUPAC Name5-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
SMILESCCCCC1CN([C@H](C(C)=O)C2CCNCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O5/c1-5-6-7-24-20-40(26(22(3)41)23-8-14-36-15-9-23)29(43)44-31(24)12-18-39(19-13-31)30(4)10-16-38(17-11-30)28(42)25-21(2)37-45-27(25)32(33,34)35/h23-24,26,36H,5-20H2,1-4H3/t24?,26-/m1/s1
InChIKeyCANSMVYPMFIGPY-JUERFOTFSA-N
XLogP5.05
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1CN([C@H](C(C)=O)C2CCNCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of 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?
The InChIKey is CANSMVYPMFIGPY-JUERFOTFSA-N. The full InChI is InChI=1S/C32H48F3N5O5/c1-5-6-7-24-20-40(26(22(3)41)23-8-14-36-15-9-23)29(43)44-31(24)12-18-39(19-13-31)30(4)10-16-38(17-11-30)28(42)25-21(2)37-45-27(25)32(33,34)35/h23-24,26,36H,5-20H2,1-4H3/t24?,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.76 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68720270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).