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

C39H38F5N3O2 — CID 10190060

IUPAC9-[4-[4-[[2-[4-(difluoromethyl)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)c1ccccc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C39H38F5N3O2/c40-35(41)27-17-15-26(16-18-27)29-9-1-2-12-32(29)36(48)46-28-19-23-47(24-20-28)22-8-7-21-38(37(49)45-25-39(42,43)44)33-13-5-3-10-30(33)31-11-4-6-14-34(31)38/h1-6,9-18,28,35H,7-8,19-25H2,(H,45,49)(H,46,48)
InChIKeyCLNOEYRQIPOIHC-UHFFFAOYSA-N
MW675.74 g/mol
LogP8.30
Rot. Bonds11

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

9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 10190060) has the molecular formula C39H38F5N3O2 and a molecular weight of 675.74 g/mol. Its IUPAC name is 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID10190060
Molecular FormulaC39H38F5N3O2
Molecular Weight675.74 g/mol
Exact Mass675.29
IUPAC Name9-[4-[4-[[2-[4-(difluoromethyl)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)c1ccccc1-c1ccc(C(F)F)cc1
InChIInChI=1S/C39H38F5N3O2/c40-35(41)27-17-15-26(16-18-27)29-9-1-2-12-32(29)36(48)46-28-19-23-47(24-20-28)22-8-7-21-38(37(49)45-25-39(42,43)44)33-13-5-3-10-30(33)31-11-4-6-14-34(31)38/h1-6,9-18,28,35H,7-8,19-25H2,(H,45,49)(H,46,48)
InChIKeyCLNOEYRQIPOIHC-UHFFFAOYSA-N
XLogP8.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 58.30
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-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 10190060) is 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[[2-[4-(difluoromethyl)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)c1ccccc1-c1ccc(C(F)F)cc1.
What is the InChIKey of 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is CLNOEYRQIPOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F5N3O2/c40-35(41)27-17-15-26(16-18-27)29-9-1-2-12-32(29)36(48)46-28-19-23-47(24-20-28)22-8-7-21-38(37(49)45-25-39(42,43)44)33-13-5-3-10-30(33)31-11-4-6-14-34(31)38/h1-6,9-18,28,35H,7-8,19-25H2,(H,45,49)(H,46,48).
What are the key properties of 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 675.74 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[[2-[4-(difluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 10190060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).