9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H25F3N2O4 — CID 171942542

IUPAC9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C31H25F3N2O4/c32-31(33,34)28-13-18(9-10-19(28)14-35)29(37)20-11-21-15-39-16-22(12-20)36(21)30(38)40-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-10,13,20-22,27H,11-12,15-17H2
InChIKeyCGPWIXGSZDAQJD-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.19
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942542) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942542
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C31H25F3N2O4/c32-31(33,34)28-13-18(9-10-19(28)14-35)29(37)20-11-21-15-39-16-22(12-20)36(21)30(38)40-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-10,13,20-22,27H,11-12,15-17H2
InChIKeyCGPWIXGSZDAQJD-UHFFFAOYSA-N
XLogP6.19
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 7-(4-cyano-3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939171
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587
9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946305
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 7-(3-cyanopyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948756
9H-fluoren-9-ylmethyl 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956673
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 3-[3-fluoro-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949498
9H-fluoren-9-ylmethyl 3-(2-cyano-5-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946236

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942542) is 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CGPWIXGSZDAQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c32-31(33,34)28-13-18(9-10-19(28)14-35)29(37)20-11-21-15-39-16-22(12-20)36(21)30(38)40-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-10,13,20-22,27H,11-12,15-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-[4-cyano-3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).