N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride

C25H27ClF2N4O — CID 127042282

IUPACN-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIInChI=1S/C25H26F2N4O.ClH/c26-22-5-1-19(2-6-22)24(20-3-7-23(27)8-4-20)31-17-15-30(16-18-31)14-13-29-25(32)21-9-11-28-12-10-21;/h1-12,24H,13-18H2,(H,29,32);1H
InChIKeyBDGWDVARUQVWDY-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.92
Rot. Bonds7

About N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride

N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 127042282) has the molecular formula C25H27ClF2N4O and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
PubChem CID127042282
Molecular FormulaC25H27ClF2N4O
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC NameN-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1
InChIInChI=1S/C25H26F2N4O.ClH/c26-22-5-1-19(2-6-22)24(20-3-7-23(27)8-4-20)31-17-15-30(16-18-31)14-13-29-25(32)21-9-11-28-12-10-21;/h1-12,24H,13-18H2,(H,29,32);1H
InChIKeyBDGWDVARUQVWDY-UHFFFAOYSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride (CID 127042282) is N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride is Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccncc1.
What is the InChIKey of N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride?
The InChIKey is BDGWDVARUQVWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O.ClH/c26-22-5-1-19(2-6-22)24(20-3-7-23(27)8-4-20)31-17-15-30(16-18-31)14-13-29-25(32)21-9-11-28-12-10-21;/h1-12,24H,13-18H2,(H,29,32);1H.
What are the key properties of N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride?
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 472.97 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 127042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).