4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine

C19H21ClF4N4O2S — CID 118872066

IUPAC4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3
InChIKeyKZCSVWPMPDGZGU-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.04
Rot. Bonds4

About 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine

4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 118872066) has the molecular formula C19H21ClF4N4O2S and a molecular weight of 480.92 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine
PubChem CID118872066
Molecular FormulaC19H21ClF4N4O2S
Molecular Weight480.92 g/mol
Exact Mass480.10
IUPAC Name4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3
InChIKeyKZCSVWPMPDGZGU-UHFFFAOYSA-N
XLogP4.04
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine (CID 118872066) is 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine is CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine?
The InChIKey is KZCSVWPMPDGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(17(20)26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine?
4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 480.92 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).