(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

C22H18ClF3N4O — CID 67740242

IUPAC(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cncc(Cl)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2
InChIKeyPCQGIOHQKJFAFW-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.53
Rot. Bonds4

About (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 67740242) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID67740242
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cncc(Cl)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18ClF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2
InChIKeyPCQGIOHQKJFAFW-UHFFFAOYSA-N
XLogP4.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone 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 (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 67740242) is (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cncc(Cl)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PCQGIOHQKJFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2.
What are the key properties of (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 446.86 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 67740242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).