4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide

C22H31F3N2O2 — CID 45170831

IUPAC4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCC1CCC2(CCN(CCCc3ccccc3)CC2)O1
InChIInChI=1S/C22H31F3N2O2/c23-22(24,25)11-9-20(28)26-17-19-8-10-21(29-19)12-15-27(16-13-21)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,26,28)
InChIKeyFDCSGDYOAWGSFQ-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.09
Rot. Bonds8

About 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide

4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide (PubChem CID 45170831) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide
PubChem CID45170831
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCC1CCC2(CCN(CCCc3ccccc3)CC2)O1
InChIInChI=1S/C22H31F3N2O2/c23-22(24,25)11-9-20(28)26-17-19-8-10-21(29-19)12-15-27(16-13-21)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,26,28)
InChIKeyFDCSGDYOAWGSFQ-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide (CID 45170831) is 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide is O=C(CCC(F)(F)F)NCC1CCC2(CCN(CCCc3ccccc3)CC2)O1.
What is the InChIKey of 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide?
The InChIKey is FDCSGDYOAWGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c23-22(24,25)11-9-20(28)26-17-19-8-10-21(29-19)12-15-27(16-13-21)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,26,28).
What are the key properties of 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide has a molecular weight of 412.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide is sourced from PubChem (CID 45170831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).