9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C23H23F4N3O4 — CID 71660815

IUPAC9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIInChI=1S/C23H23F4N3O4/c24-19-4-2-1-3-18(19)20(31)29-11-9-22(10-12-29)15-30(13-14-33-22)21(32)28-16-5-7-17(8-6-16)34-23(25,26)27/h1-8H,9-15H2,(H,28,32)
InChIKeyBVEDPNPKTCWQFK-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.26
Rot. Bonds3

About 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71660815) has the molecular formula C23H23F4N3O4 and a molecular weight of 481.45 g/mol. Its IUPAC name is 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71660815
Molecular FormulaC23H23F4N3O4
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIInChI=1S/C23H23F4N3O4/c24-19-4-2-1-3-18(19)20(31)29-11-9-22(10-12-29)15-30(13-14-33-22)21(32)28-16-5-7-17(8-6-16)34-23(25,26)27/h1-8H,9-15H2,(H,28,32)
InChIKeyBVEDPNPKTCWQFK-UHFFFAOYSA-N
XLogP4.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71660815) is 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1.
What is the InChIKey of 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is BVEDPNPKTCWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O4/c24-19-4-2-1-3-18(19)20(31)29-11-9-22(10-12-29)15-30(13-14-33-22)21(32)28-16-5-7-17(8-6-16)34-23(25,26)27/h1-8H,9-15H2,(H,28,32).
What are the key properties of 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 481.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71660815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).