[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H17ClF3N5O — CID 15951265

IUPAC[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H17ClF3N5O/c22-17-4-2-14(12-16(17)21(23,24)25)18-5-3-15(13-28-18)19(31)29-8-10-30(11-9-29)20-26-6-1-7-27-20/h1-7,12-13H,8-11H2
InChIKeyZHVULMWEKZPEGC-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.17
Rot. Bonds3

About [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 15951265) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID15951265
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H17ClF3N5O/c22-17-4-2-14(12-16(17)21(23,24)25)18-5-3-15(13-28-18)19(31)29-8-10-30(11-9-29)20-26-6-1-7-27-20/h1-7,12-13H,8-11H2
InChIKeyZHVULMWEKZPEGC-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 15951265) is [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZHVULMWEKZPEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c22-17-4-2-14(12-16(17)21(23,24)25)18-5-3-15(13-28-18)19(31)29-8-10-30(11-9-29)20-26-6-1-7-27-20/h1-7,12-13H,8-11H2.
What are the key properties of [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 447.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 15951265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).