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

C25H27F3N4O4 — CID 73212859

IUPAC9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C25H27F3N4O4/c1-17(33)29-21-5-3-2-4-20(21)22(34)31-12-10-24(11-13-31)16-32(14-15-36-24)23(35)30-19-8-6-18(7-9-19)25(26,27)28/h2-9H,10-16H2,1H3,(H,29,33)(H,30,35)
InChIKeyFSNRSDABTWWVIP-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.20
Rot. Bonds3

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

9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 73212859) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID73212859
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C25H27F3N4O4/c1-17(33)29-21-5-3-2-4-20(21)22(34)31-12-10-24(11-13-31)16-32(14-15-36-24)23(35)30-19-8-6-18(7-9-19)25(26,27)28/h2-9H,10-16H2,1H3,(H,29,33)(H,30,35)
InChIKeyFSNRSDABTWWVIP-UHFFFAOYSA-N
XLogP4.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 24824960
9-(4-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 73212858
2-(Dimethoxymethyl)-3-(4-fluorophenyl)-1,2,3-trihydroquinazolin-4-one
CID 5018482
Otaplimastat
CID 44229378
N-(2-morpholinoethyl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzamide
CID 46889057
N-(2-carbamoylphenyl)morpholine-4-carboxamide
CID 788807
N-[2-(4-morpholinylcarbonyl)phenyl]-3-phenylpropanamide
CID 2206381
2-[(anilinocarbonyl)amino]-N-(2-methoxyethyl)benzamide
CID 2212457
2-benzamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 2812678
2-[(anilinocarbonyl)amino]-N-(3-morpholinopropyl)benzamide
CID 2812680
2-[(4-fluorobenzoyl)amino]-N-(3-morpholinopropyl)benzamide
CID 2812996
3-(3-morpholinopropyl)-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813224

Frequently Asked Questions

What is the IUPAC name of 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 73212859) is 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is CC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2.
What is the InChIKey of 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is FSNRSDABTWWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-17(33)29-21-5-3-2-4-20(21)22(34)31-12-10-24(11-13-31)16-32(14-15-36-24)23(35)30-19-8-6-18(7-9-19)25(26,27)28/h2-9H,10-16H2,1H3,(H,29,33)(H,30,35).
What are the key properties of 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 73212859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).