9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C30H33F3N4O — CID 22640142

IUPAC9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCc1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)n1
InChIInChI=1S/C30H33F3N4O/c1-22-9-8-14-27(35-22)37-19-17-36(18-20-37)16-7-6-15-29(28(38)34-21-30(31,32)33)25-12-4-2-10-23(25)24-11-3-5-13-26(24)29/h2-5,8-14H,6-7,15-21H2,1H3,(H,34,38)
InChIKeyIRGQUTVPICYFKH-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.33
Rot. Bonds8

About 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22640142) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22640142
Molecular FormulaC30H33F3N4O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCc1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)n1
InChIInChI=1S/C30H33F3N4O/c1-22-9-8-14-27(35-22)37-19-17-36(18-20-37)16-7-6-15-29(28(38)34-21-30(31,32)33)25-12-4-2-10-23(25)24-11-3-5-13-26(24)29/h2-5,8-14H,6-7,15-21H2,1H3,(H,34,38)
InChIKeyIRGQUTVPICYFKH-UHFFFAOYSA-N
XLogP5.33
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22640142) is 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is Cc1cccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)n1.
What is the InChIKey of 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is IRGQUTVPICYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-22-9-8-14-27(35-22)37-19-17-36(18-20-37)16-7-6-15-29(28(38)34-21-30(31,32)33)25-12-4-2-10-23(25)24-11-3-5-13-26(24)29/h2-5,8-14H,6-7,15-21H2,1H3,(H,34,38).
What are the key properties of 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).