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

C31H32ClF3N4O2 — CID 19705151

IUPAC4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cnccc1Cl
InChIInChI=1S/C31H32ClF3N4O2/c32-27-11-15-36-19-24(27)28(40)38-21-12-17-39(18-13-21)16-6-5-14-30(29(41)37-20-31(33,34)35)25-9-3-1-7-22(25)23-8-2-4-10-26(23)30/h1-4,7-11,15,19,21H,5-6,12-14,16-18,20H2,(H,37,41)(H,38,40)
InChIKeyXRIMCYVSHMBPOA-UHFFFAOYSA-N
MW585.07 g/mol
LogP5.74
Rot. Bonds9

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

4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 19705151) has the molecular formula C31H32ClF3N4O2 and a molecular weight of 585.07 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID19705151
Molecular FormulaC31H32ClF3N4O2
Molecular Weight585.07 g/mol
Exact Mass584.22
IUPAC Name4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cnccc1Cl
InChIInChI=1S/C31H32ClF3N4O2/c32-27-11-15-36-19-24(27)28(40)38-21-12-17-39(18-13-21)16-6-5-14-30(29(41)37-20-31(33,34)35)25-9-3-1-7-22(25)23-8-2-4-10-26(23)30/h1-4,7-11,15,19,21H,5-6,12-14,16-18,20H2,(H,37,41)(H,38,40)
InChIKeyXRIMCYVSHMBPOA-UHFFFAOYSA-N
XLogP5.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide (CID 19705151) is 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1cnccc1Cl.
What is the InChIKey of 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is XRIMCYVSHMBPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O2/c32-27-11-15-36-19-24(27)28(40)38-21-12-17-39(18-13-21)16-6-5-14-30(29(41)37-20-31(33,34)35)25-9-3-1-7-22(25)23-8-2-4-10-26(23)30/h1-4,7-11,15,19,21H,5-6,12-14,16-18,20H2,(H,37,41)(H,38,40).
What are the key properties of 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide?
4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 585.07 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 19705151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).