2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate

C31H30F3N3O4 — CID 57148250

IUPAC2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C31H30F3N3O4/c32-31(33,34)20-35-28(39)30(25-12-6-4-10-23(25)24-11-5-7-13-26(24)30)16-19-41-29(40)37-17-14-22(15-18-37)36-27(38)21-8-2-1-3-9-21/h1-13,22H,14-20H2,(H,35,39)(H,36,38)
InChIKeySXNVDYJUOGDBRT-UHFFFAOYSA-N
MW565.59 g/mol
LogP5.05
Rot. Bonds7

About 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate

2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate (PubChem CID 57148250) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
PubChem CID57148250
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C31H30F3N3O4/c32-31(33,34)20-35-28(39)30(25-12-6-4-10-23(25)24-11-5-7-13-26(24)30)16-19-41-29(40)37-17-14-22(15-18-37)36-27(38)21-8-2-1-3-9-21/h1-13,22H,14-20H2,(H,35,39)(H,36,38)
InChIKeySXNVDYJUOGDBRT-UHFFFAOYSA-N
XLogP5.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
9-[4-[4-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
9-[5-[(3-benzamidocyclohexanecarbonyl)amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891317
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705166
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891220
4-phenyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-2-carboxamide
CID 19705141
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[4-(trifluoromethyl)benzoyl]amino]piperidin-1-yl]butyl]-1,2,3,4-tetrahydrofluorene-9-carboxamide
CID 162576642
9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 122392074
9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705176

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate?
The IUPAC name of 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate (CID 57148250) is 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate.
What is the SMILES notation for 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate?
The canonical SMILES for 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate is O=C(NC1CCN(C(=O)OCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate?
The InChIKey is SXNVDYJUOGDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c32-31(33,34)20-35-28(39)30(25-12-6-4-10-23(25)24-11-5-7-13-26(24)30)16-19-41-29(40)37-17-14-22(15-18-37)36-27(38)21-8-2-1-3-9-21/h1-13,22H,14-20H2,(H,35,39)(H,36,38).
What are the key properties of 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate?
2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate has a molecular weight of 565.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-benzamidopiperidine-1-carboxylate is sourced from PubChem (CID 57148250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).