4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline

C17H18ClF3N4S — CID 169172500

IUPAC4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline
SMILESCNc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C17H18ClF3N4S/c1-22-13-2-4-14(5-3-13)26-25-8-6-24(7-9-25)16-11-12(17(19,20)21)10-15(18)23-16/h2-5,10-11,22H,6-9H2,1H3
InChIKeyKWKGIJDZYWCVJJ-UHFFFAOYSA-N
MW402.87 g/mol
LogP4.62
Rot. Bonds4

About 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline (PubChem CID 169172500) has the molecular formula C17H18ClF3N4S and a molecular weight of 402.87 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline.

Molecular Properties

Compound Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline
PubChem CID169172500
Molecular FormulaC17H18ClF3N4S
Molecular Weight402.87 g/mol
Exact Mass402.09
IUPAC Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline
SMILESCNc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C17H18ClF3N4S/c1-22-13-2-4-14(5-3-13)26-25-8-6-24(7-9-25)16-11-12(17(19,20)21)10-15(18)23-16/h2-5,10-11,22H,6-9H2,1H3
InChIKeyKWKGIJDZYWCVJJ-UHFFFAOYSA-N
XLogP4.62
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline?
The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline (CID 169172500) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline.
What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline?
The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline is CNc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline?
The InChIKey is KWKGIJDZYWCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4S/c1-22-13-2-4-14(5-3-13)26-25-8-6-24(7-9-25)16-11-12(17(19,20)21)10-15(18)23-16/h2-5,10-11,22H,6-9H2,1H3.
What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline?
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline has a molecular weight of 402.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline is sourced from PubChem (CID 169172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).