2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

C34H35F2N3O2 — CID 22923300

IUPAC2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESO=C(OCCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H35F2N3O2/c35-29-14-10-27(11-15-29)31(28-12-16-30(36)17-13-28)9-5-20-38-21-23-39(24-22-38)33-32(8-4-19-37-33)34(40)41-25-18-26-6-2-1-3-7-26/h1-4,6-8,10-17,19,31H,5,9,18,20-25H2
InChIKeyPPSFKXYTDFCKGE-UHFFFAOYSA-N
MW555.67 g/mol
LogP6.49
Rot. Bonds11

About 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 22923300) has the molecular formula C34H35F2N3O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID22923300
Molecular FormulaC34H35F2N3O2
Molecular Weight555.67 g/mol
Exact Mass555.27
IUPAC Name2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESO=C(OCCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C34H35F2N3O2/c35-29-14-10-27(11-15-29)31(28-12-16-30(36)17-13-28)9-5-20-38-21-23-39(24-22-38)33-32(8-4-19-37-33)34(40)41-25-18-26-6-2-1-3-7-26/h1-4,6-8,10-17,19,31H,5,9,18,20-25H2
InChIKeyPPSFKXYTDFCKGE-UHFFFAOYSA-N
XLogP6.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (CID 22923300) is 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is O=C(OCCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PPSFKXYTDFCKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O2/c35-29-14-10-27(11-15-29)31(28-12-16-30(36)17-13-28)9-5-20-38-21-23-39(24-22-38)33-32(8-4-19-37-33)34(40)41-25-18-26-6-2-1-3-7-26/h1-4,6-8,10-17,19,31H,5,9,18,20-25H2.
What are the key properties of 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22923300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).