1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C32H32F5N3O2 — CID 67651104

IUPAC1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCC(NC(=O)c3cc(F)ccc3F)CC2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C32H32F5N3O2/c1-2-3-6-24-27(40-15-13-20(14-16-40)39-30(41)25-17-19(33)9-11-26(25)34)12-10-23-21-7-4-5-8-22(21)29(28(23)24)31(42)38-18-32(35,36)37/h4-5,7-12,17,20,29H,2-3,6,13-16,18H2,1H3,(H,38,42)(H,39,41)
InChIKeyIKPKEHSXCDBYAQ-UHFFFAOYSA-N
MW585.62 g/mol
LogP6.50
Rot. Bonds8

About 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67651104) has the molecular formula C32H32F5N3O2 and a molecular weight of 585.62 g/mol. Its IUPAC name is 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67651104
Molecular FormulaC32H32F5N3O2
Molecular Weight585.62 g/mol
Exact Mass585.24
IUPAC Name1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCC(NC(=O)c3cc(F)ccc3F)CC2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C32H32F5N3O2/c1-2-3-6-24-27(40-15-13-20(14-16-40)39-30(41)25-17-19(33)9-11-26(25)34)12-10-23-21-7-4-5-8-22(21)29(28(23)24)31(42)38-18-32(35,36)37/h4-5,7-12,17,20,29H,2-3,6,13-16,18H2,1H3,(H,38,42)(H,39,41)
InChIKeyIKPKEHSXCDBYAQ-UHFFFAOYSA-N
XLogP6.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67651104) is 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCc1c(N2CCC(NC(=O)c3cc(F)ccc3F)CC2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is IKPKEHSXCDBYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O2/c1-2-3-6-24-27(40-15-13-20(14-16-40)39-30(41)25-17-19(33)9-11-26(25)34)12-10-23-21-7-4-5-8-22(21)29(28(23)24)31(42)38-18-32(35,36)37/h4-5,7-12,17,20,29H,2-3,6,13-16,18H2,1H3,(H,38,42)(H,39,41).
What are the key properties of 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[4-[(2,5-difluorobenzoyl)amino]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67651104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).