2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide

C26H29F2N5O2 — CID 70693951

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-21-7-3-19(4-8-21)26(20-5-9-22(28)10-6-20)32-14-12-31(13-15-32)18-24(34)30-17-25(35)33-11-1-2-23(33)16-29/h3-10,23,26H,1-2,11-15,17-18H2,(H,30,34)/t23-/m0/s1
InChIKeyITQFEESMKGHJPM-QHCPKHFHSA-N
MW481.55 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 70693951) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide
PubChem CID70693951
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H29F2N5O2/c27-21-7-3-19(4-8-21)26(20-5-9-22(28)10-6-20)32-14-12-31(13-15-32)18-24(34)30-17-25(35)33-11-1-2-23(33)16-29/h3-10,23,26H,1-2,11-15,17-18H2,(H,30,34)/t23-/m0/s1
InChIKeyITQFEESMKGHJPM-QHCPKHFHSA-N
XLogP2.30
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide (CID 70693951) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is ITQFEESMKGHJPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c27-21-7-3-19(4-8-21)26(20-5-9-22(28)10-6-20)32-14-12-31(13-15-32)18-24(34)30-17-25(35)33-11-1-2-23(33)16-29/h3-10,23,26H,1-2,11-15,17-18H2,(H,30,34)/t23-/m0/s1.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 70693951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).