benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

C39H47F3N4O4 — CID 162547713

IUPACbenzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1CC=CC2=C1C(CCCCN1CCC(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC1)(C(=O)NCC(F)(F)F)c1ccccc12
InChIInChI=1S/C39H47F3N4O4/c1-27-11-9-15-31-30-14-5-6-16-32(30)38(34(27)31,36(48)43-26-39(40,41)42)20-7-8-21-45-23-18-29(19-24-45)44-35(47)33-17-10-22-46(33)37(49)50-25-28-12-3-2-4-13-28/h2-6,9,12-16,27,29,33H,7-8,10-11,17-26H2,1H3,(H,43,48)(H,44,47)/t27?,33-,38?/m0/s1
InChIKeyUAFGOPCLTWHQAZ-BEYSEUIYSA-N
MW692.82 g/mol
LogP6.52
Rot. Bonds11

About benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162547713) has the molecular formula C39H47F3N4O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162547713
Molecular FormulaC39H47F3N4O4
Molecular Weight692.82 g/mol
Exact Mass692.35
IUPAC Namebenzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1CC=CC2=C1C(CCCCN1CCC(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC1)(C(=O)NCC(F)(F)F)c1ccccc12
InChIInChI=1S/C39H47F3N4O4/c1-27-11-9-15-31-30-14-5-6-16-32(30)38(34(27)31,36(48)43-26-39(40,41)42)20-7-8-21-45-23-18-29(19-24-45)44-35(47)33-17-10-22-46(33)37(49)50-25-28-12-3-2-4-13-28/h2-6,9,12-16,27,29,33H,7-8,10-11,17-26H2,1H3,(H,43,48)(H,44,47)/t27?,33-,38?/m0/s1
InChIKeyUAFGOPCLTWHQAZ-BEYSEUIYSA-N
XLogP6.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[4-[4-[[(2R)-2-phenylcyclohexanecarbonyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)-1,2-dihydrofluorene-9-carboxamide
CID 163583130
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
9-[4-[4-(3-phenylpropanoylamino)piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
CID 147630946
9-[4-[4-[(3,6-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]piperidin-1-yl]butyl]-3-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydrofluorene-9-carboxamide
CID 162576653
9-[4-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]butyl]-N-[2,2,2-tris(phosphanyl)ethyl]fluorene-9-carboxamide
CID 163532707
9-[4-(4-phenylpiperazin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15475487
1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide
CID 10189527
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 67718432
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162547713) is benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1CC=CC2=C1C(CCCCN1CCC(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC1)(C(=O)NCC(F)(F)F)c1ccccc12.
What is the InChIKey of benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UAFGOPCLTWHQAZ-BEYSEUIYSA-N. The full InChI is InChI=1S/C39H47F3N4O4/c1-27-11-9-15-31-30-14-5-6-16-32(30)38(34(27)31,36(48)43-26-39(40,41)42)20-7-8-21-45-23-18-29(19-24-45)44-35(47)33-17-10-22-46(33)37(49)50-25-28-12-3-2-4-13-28/h2-6,9,12-16,27,29,33H,7-8,10-11,17-26H2,1H3,(H,43,48)(H,44,47)/t27?,33-,38?/m0/s1.
What are the key properties of benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 692.82 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1-[4-[1-methyl-9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162547713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).