N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

C33H36F6N4O2S — CID 163514406

IUPACN-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(C=CCC3)c3ccccc32)CC1)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C33H36F6N4O2S/c34-32(35,36)20-41-30(45)31(26-11-3-1-8-23(26)24-9-2-4-12-27(24)31)15-5-6-17-43-18-13-22(14-19-43)42-28(44)25-10-7-16-40-29(25)46-21-33(37,38)39/h1-3,7-11,16,22H,4-6,12-15,17-21H2,(H,41,45)(H,42,44)
InChIKeyDFLRMLFDCAVUCO-UHFFFAOYSA-N
MW666.73 g/mol
LogP6.83
Rot. Bonds11

About N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (PubChem CID 163514406) has the molecular formula C33H36F6N4O2S and a molecular weight of 666.73 g/mol. Its IUPAC name is N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
PubChem CID163514406
Molecular FormulaC33H36F6N4O2S
Molecular Weight666.73 g/mol
Exact Mass666.25
IUPAC NameN-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(C=CCC3)c3ccccc32)CC1)c1cccnc1SCC(F)(F)F
InChIInChI=1S/C33H36F6N4O2S/c34-32(35,36)20-41-30(45)31(26-11-3-1-8-23(26)24-9-2-4-12-27(24)31)15-5-6-17-43-18-13-22(14-19-43)42-28(44)25-10-7-16-40-29(25)46-21-33(37,38)39/h1-3,7-11,16,22H,4-6,12-15,17-21H2,(H,41,45)(H,42,44)
InChIKeyDFLRMLFDCAVUCO-UHFFFAOYSA-N
XLogP6.83
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 56.83
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-[(2-hydroxybenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 162576696
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
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
4-phenyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-2-carboxamide
CID 19705141
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
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-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705176
3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide
CID 162576646
9-[4-[3-[(2-phenoxybenzoyl)amino]azetidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 67718432
3,6-difluoro-9-[4-[3-[(2-phenoxybenzoyl)amino]pyrrolidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18944317

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (CID 163514406) is N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)C3=C(C=CCC3)c3ccccc32)CC1)c1cccnc1SCC(F)(F)F.
What is the InChIKey of N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is DFLRMLFDCAVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N4O2S/c34-32(35,36)20-41-30(45)31(26-11-3-1-8-23(26)24-9-2-4-12-27(24)31)15-5-6-17-43-18-13-22(14-19-43)42-28(44)25-10-7-16-40-29(25)46-21-33(37,38)39/h1-3,7-11,16,22H,4-6,12-15,17-21H2,(H,41,45)(H,42,44).
What are the key properties of N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 666.73 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)-1,2-dihydrofluoren-9-yl]butyl]piperidin-4-yl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 163514406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).