N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide

C22H18ClF4N5O — CID 1488685

IUPACN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1cccnc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N5O/c23-17-12-15(22(25,26)27)13-29-19(17)31-8-10-32(11-9-31)20-18(2-1-7-28-20)30-21(33)14-3-5-16(24)6-4-14/h1-7,12-13H,8-11H2,(H,30,33)
InChIKeyAQQREPONQBMMPE-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.87
Rot. Bonds4

About N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide

N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide (PubChem CID 1488685) has the molecular formula C22H18ClF4N5O and a molecular weight of 479.87 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide
PubChem CID1488685
Molecular FormulaC22H18ClF4N5O
Molecular Weight479.87 g/mol
Exact Mass479.11
IUPAC NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1cccnc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF4N5O/c23-17-12-15(22(25,26)27)13-29-19(17)31-8-10-32(11-9-31)20-18(2-1-7-28-20)30-21(33)14-3-5-16(24)6-4-14/h1-7,12-13H,8-11H2,(H,30,33)
InChIKeyAQQREPONQBMMPE-UHFFFAOYSA-N
XLogP4.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide (CID 1488685) is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide is O=C(Nc1cccnc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide?
The InChIKey is AQQREPONQBMMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O/c23-17-12-15(22(25,26)27)13-29-19(17)31-8-10-32(11-9-31)20-18(2-1-7-28-20)30-21(33)14-3-5-16(24)6-4-14/h1-7,12-13H,8-11H2,(H,30,33).
What are the key properties of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide?
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide has a molecular weight of 479.87 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 1488685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).