2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C20H18ClF3N4S — CID 36726227

IUPAC2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)n1
InChIInChI=1S/C20H18ClF3N4S/c21-16-4-2-1-3-15(16)17-6-5-14(29-17)13-27-9-11-28(12-10-27)19-25-8-7-18(26-19)20(22,23)24/h1-8H,9-13H2
InChIKeyPTGIELYSGRSHSX-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.20
Rot. Bonds4

About 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 36726227) has the molecular formula C20H18ClF3N4S and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID36726227
Molecular FormulaC20H18ClF3N4S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)n1
InChIInChI=1S/C20H18ClF3N4S/c21-16-4-2-1-3-15(16)17-6-5-14(29-17)13-27-9-11-28(12-10-27)19-25-8-7-18(26-19)20(22,23)24/h1-8H,9-13H2
InChIKeyPTGIELYSGRSHSX-UHFFFAOYSA-N
XLogP5.20
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832822
4-methyl-5-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,3-thiazole
CID 84593023
2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 55544599
2-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 91660731
2-(4-ethylpiperazin-1-yl)-4-(trichloromethyl)pyrimidine
CID 70394813
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46571497
6-chloro-2-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133344890
7-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42948142
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 171333962
2-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135911040
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 112814982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 36726227) is 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)n1.
What is the InChIKey of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is PTGIELYSGRSHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4S/c21-16-4-2-1-3-15(16)17-6-5-14(29-17)13-27-9-11-28(12-10-27)19-25-8-7-18(26-19)20(22,23)24/h1-8H,9-13H2.
What are the key properties of 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 438.91 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 36726227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).