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

C31H48F3N5O6S — CID 68720515

IUPAC5-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
SMILESCCCCC1CN([C@H](C2CCNCC2)S(C)(=O)=O)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H48F3N5O6S/c1-5-6-7-23-20-39(27(46(4,42)43)22-8-14-35-15-9-22)28(41)44-30(23)12-18-38(19-13-30)29(3)10-16-37(17-11-29)26(40)24-21(2)36-45-25(24)31(32,33)34/h22-23,27,35H,5-20H2,1-4H3/t23?,27-/m0/s1
InChIKeyQHFDHOXZLVKWDG-JVHFYALYSA-N
MW675.82 g/mol
LogP4.46
Rot. Bonds8

About 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

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 (PubChem CID 68720515) has the molecular formula C31H48F3N5O6S and a molecular weight of 675.82 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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID68720515
Molecular FormulaC31H48F3N5O6S
Molecular Weight675.82 g/mol
Exact Mass675.33
IUPAC Name5-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
SMILESCCCCC1CN([C@H](C2CCNCC2)S(C)(=O)=O)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C31H48F3N5O6S/c1-5-6-7-23-20-39(27(46(4,42)43)22-8-14-35-15-9-22)28(41)44-30(23)12-18-38(19-13-30)29(3)10-16-37(17-11-29)26(40)24-21(2)36-45-25(24)31(32,33)34/h22-23,27,35H,5-20H2,1-4H3/t23?,27-/m0/s1
InChIKeyQHFDHOXZLVKWDG-JVHFYALYSA-N
XLogP4.46
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 68720515) is 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.
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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN([C@H](C2CCNCC2)S(C)(=O)=O)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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is QHFDHOXZLVKWDG-JVHFYALYSA-N. The full InChI is InChI=1S/C31H48F3N5O6S/c1-5-6-7-23-20-39(27(46(4,42)43)22-8-14-35-15-9-22)28(41)44-30(23)12-18-38(19-13-30)29(3)10-16-37(17-11-29)26(40)24-21(2)36-45-25(24)31(32,33)34/h22-23,27,35H,5-20H2,1-4H3/t23?,27-/m0/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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 675.82 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(S)-methylsulfonyl(piperidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 68720515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).