3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C34H33F4N5O4 — CID 54596830

IUPAC3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CN1Cc1ccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cn1
InChIInChI=1S/C34H33F4N5O4/c35-26-6-8-28-29(17-26)47-40-30(28)23-9-13-42(14-10-23)31(44)24-3-7-27(39-18-24)20-43-21-33(46-32(43)45)11-15-41(16-12-33)19-22-1-4-25(5-2-22)34(36,37)38/h1-8,17-18,23H,9-16,19-21H2
InChIKeyMXSOGQZMUQIFRF-UHFFFAOYSA-N
MW651.66 g/mol
LogP6.39
Rot. Bonds6

About 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 54596830) has the molecular formula C34H33F4N5O4 and a molecular weight of 651.66 g/mol. Its IUPAC name is 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID54596830
Molecular FormulaC34H33F4N5O4
Molecular Weight651.66 g/mol
Exact Mass651.25
IUPAC Name3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CN1Cc1ccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cn1
InChIInChI=1S/C34H33F4N5O4/c35-26-6-8-28-29(17-26)47-40-30(28)23-9-13-42(14-10-23)31(44)24-3-7-27(39-18-24)20-43-21-33(46-32(43)45)11-15-41(16-12-33)19-22-1-4-25(5-2-22)34(36,37)38/h1-8,17-18,23H,9-16,19-21H2
InChIKeyMXSOGQZMUQIFRF-UHFFFAOYSA-N
XLogP6.39
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 54596830) is 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CN1Cc1ccc(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cn1.
What is the InChIKey of 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MXSOGQZMUQIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O4/c35-26-6-8-28-29(17-26)47-40-30(28)23-9-13-42(14-10-23)31(44)24-3-7-27(39-18-24)20-43-21-33(46-32(43)45)11-15-41(16-12-33)19-22-1-4-25(5-2-22)34(36,37)38/h1-8,17-18,23H,9-16,19-21H2.
What are the key properties of 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 651.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 54596830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).