5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

C21H18ClF3N4 — CID 4299131

IUPAC5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1cccc(N2CCN(c3ncc(-c4ccc(Cl)cc4)cn3)CC2)c1
InChIInChI=1S/C21H18ClF3N4/c22-18-6-4-15(5-7-18)16-13-26-20(27-14-16)29-10-8-28(9-11-29)19-3-1-2-17(12-19)21(23,24)25/h1-7,12-14H,8-11H2
InChIKeyYPNJWJBMOSPVJE-UHFFFAOYSA-N
MW418.85 g/mol
LogP5.14
Rot. Bonds3

About 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (PubChem CID 4299131) has the molecular formula C21H18ClF3N4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
PubChem CID4299131
Molecular FormulaC21H18ClF3N4
Molecular Weight418.85 g/mol
Exact Mass418.12
IUPAC Name5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESFC(F)(F)c1cccc(N2CCN(c3ncc(-c4ccc(Cl)cc4)cn3)CC2)c1
InChIInChI=1S/C21H18ClF3N4/c22-18-6-4-15(5-7-18)16-13-26-20(27-14-16)29-10-8-28(9-11-29)19-3-1-2-17(12-19)21(23,24)25/h1-7,12-14H,8-11H2
InChIKeyYPNJWJBMOSPVJE-UHFFFAOYSA-N
XLogP5.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 20873369
4-(4-chlorophenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 11648823
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282517
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110570484
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (CID 4299131) is 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is FC(F)(F)c1cccc(N2CCN(c3ncc(-c4ccc(Cl)cc4)cn3)CC2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The InChIKey is YPNJWJBMOSPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4/c22-18-6-4-15(5-7-18)16-13-26-20(27-14-16)29-10-8-28(9-11-29)19-3-1-2-17(12-19)21(23,24)25/h1-7,12-14H,8-11H2.
What are the key properties of 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 418.85 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 4299131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).