9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C39H36ClF6N3O2 — CID 19705176

IUPAC9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cc(Cl)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H36ClF6N3O2/c40-27-15-16-29(25-11-13-26(14-12-25)39(44,45)46)32(23-27)35(50)48-28-17-21-49(22-18-28)20-6-5-19-37(36(51)47-24-38(41,42)43)33-9-3-1-7-30(33)31-8-2-4-10-34(31)37/h1-4,7-16,23,28H,5-6,17-22,24H2,(H,47,51)(H,48,50)
InChIKeyKVEAYSWJJNTBPL-UHFFFAOYSA-N
MW728.18 g/mol
LogP9.04
Rot. Bonds10

About 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 19705176) has the molecular formula C39H36ClF6N3O2 and a molecular weight of 728.18 g/mol. Its IUPAC name is 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID19705176
Molecular FormulaC39H36ClF6N3O2
Molecular Weight728.18 g/mol
Exact Mass727.24
IUPAC Name9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cc(Cl)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C39H36ClF6N3O2/c40-27-15-16-29(25-11-13-26(14-12-25)39(44,45)46)32(23-27)35(50)48-28-17-21-49(22-18-28)20-6-5-19-37(36(51)47-24-38(41,42)43)33-9-3-1-7-30(33)31-8-2-4-10-34(31)37/h1-4,7-16,23,28H,5-6,17-22,24H2,(H,47,51)(H,48,50)
InChIKeyKVEAYSWJJNTBPL-UHFFFAOYSA-N
XLogP9.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.18
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 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) is 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cc(Cl)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is KVEAYSWJJNTBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF6N3O2/c40-27-15-16-29(25-11-13-26(14-12-25)39(44,45)46)32(23-27)35(50)48-28-17-21-49(22-18-28)20-6-5-19-37(36(51)47-24-38(41,42)43)33-9-3-1-7-30(33)31-8-2-4-10-34(31)37/h1-4,7-16,23,28H,5-6,17-22,24H2,(H,47,51)(H,48,50).
What are the key properties of 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 728.18 g/mol, XLogP of 9.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[[5-chloro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 19705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).