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

C32H48F3N5O6 — CID 25031578

IUPACmethyl 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
SMILESCCCC[C@H]1CN(CC2CCN(C(=O)OC)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O6/c1-5-6-7-24-21-39(20-23-8-14-38(15-9-23)28(42)44-4)29(43)45-31(24)12-18-40(19-13-31)30(3)10-16-37(17-11-30)27(41)25-22(2)36-46-26(25)32(33,34)35/h23-24H,5-21H2,1-4H3/t24-/m0/s1
InChIKeyLVEUBTFMODDENF-DEOSSOPVSA-N
MW655.76 g/mol
LogP5.57
Rot. Bonds7

About 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

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 (PubChem CID 25031578) has the molecular formula C32H48F3N5O6 and a molecular weight of 655.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID25031578
Molecular FormulaC32H48F3N5O6
Molecular Weight655.76 g/mol
Exact Mass655.36
IUPAC Namemethyl 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
SMILESCCCC[C@H]1CN(CC2CCN(C(=O)OC)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O6/c1-5-6-7-24-21-39(20-23-8-14-38(15-9-23)28(42)44-4)29(43)45-31(24)12-18-40(19-13-31)30(3)10-16-37(17-11-30)27(41)25-22(2)36-46-26(25)32(33,34)35/h23-24H,5-21H2,1-4H3/t24-/m0/s1
InChIKeyLVEUBTFMODDENF-DEOSSOPVSA-N
XLogP5.57
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H]1CN(CC2CCN(C(=O)OC)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of 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?
The InChIKey is LVEUBTFMODDENF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H48F3N5O6/c1-5-6-7-24-21-39(20-23-8-14-38(15-9-23)28(42)44-4)29(43)45-31(24)12-18-40(19-13-31)30(3)10-16-37(17-11-30)27(41)25-22(2)36-46-26(25)32(33,34)35/h23-24H,5-21H2,1-4H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 655.76 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25031578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).