4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide

C22H19ClF3N5O — CID 2741616

IUPAC4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O/c23-17-4-1-15(2-5-17)21(32)29-18-6-8-20(28-14-18)31-11-9-30(10-12-31)19-7-3-16(13-27-19)22(24,25)26/h1-8,13-14H,9-12H2,(H,29,32)
InChIKeyYTSHNWSIWFZQAO-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.73
Rot. Bonds4

About 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide

4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 2741616) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID2741616
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O/c23-17-4-1-15(2-5-17)21(32)29-18-6-8-20(28-14-18)31-11-9-30(10-12-31)19-7-3-16(13-27-19)22(24,25)26/h1-8,13-14H,9-12H2,(H,29,32)
InChIKeyYTSHNWSIWFZQAO-UHFFFAOYSA-N
XLogP4.73
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide (CID 2741616) is 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is YTSHNWSIWFZQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-17-4-1-15(2-5-17)21(32)29-18-6-8-20(28-14-18)31-11-9-30(10-12-31)19-7-3-16(13-27-19)22(24,25)26/h1-8,13-14H,9-12H2,(H,29,32).
What are the key properties of 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide?
4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 461.88 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 2741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).