(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

C32H48F3N5O5 — CID 25031674

IUPAC(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
SMILESCCCC[C@H]1CN(CC2CCCN(C(C)=O)C2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O5/c1-5-6-9-25-21-39(20-24-8-7-14-38(19-24)23(3)41)29(43)44-31(25)12-17-40(18-13-31)30(4)10-15-37(16-11-30)28(42)26-22(2)36-45-27(26)32(33,34)35/h24-25H,5-21H2,1-4H3/t24?,25-/m0/s1
InChIKeyDZSAHUFIBBVGOF-BBMPLOMVSA-N
MW639.76 g/mol
LogP5.35
Rot. Bonds7

About (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

(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 (PubChem CID 25031674) has the molecular formula C32H48F3N5O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25031674
Molecular FormulaC32H48F3N5O5
Molecular Weight639.76 g/mol
Exact Mass639.36
IUPAC Name(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
SMILESCCCC[C@H]1CN(CC2CCCN(C(C)=O)C2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H48F3N5O5/c1-5-6-9-25-21-39(20-24-8-7-14-38(19-24)23(3)41)29(43)44-31(25)12-17-40(18-13-31)30(4)10-15-37(16-11-30)28(42)26-22(2)36-45-27(26)32(33,34)35/h24-25H,5-21H2,1-4H3/t24?,25-/m0/s1
InChIKeyDZSAHUFIBBVGOF-BBMPLOMVSA-N
XLogP5.35
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1CN(CC2CCCN(C(C)=O)C2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of (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?
The InChIKey is DZSAHUFIBBVGOF-BBMPLOMVSA-N. The full InChI is InChI=1S/C32H48F3N5O5/c1-5-6-9-25-21-39(20-24-8-7-14-38(19-24)23(3)41)29(43)44-31(25)12-17-40(18-13-31)30(4)10-15-37(16-11-30)28(42)26-22(2)36-45-27(26)32(33,34)35/h24-25H,5-21H2,1-4H3/t24?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.76 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25031674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).