4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine

C17H21ClF3N5S — CID 169172383

IUPAC4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine
SMILESCN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.CH5N/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-2/h1-4,9-10H,5-8,21H2;2H2,1H3
InChIKeyHAYGIVKQBUGUOY-UHFFFAOYSA-N
MW419.90 g/mol
LogP3.74
Rot. Bonds3

About 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine (PubChem CID 169172383) has the molecular formula C17H21ClF3N5S and a molecular weight of 419.90 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine.

Molecular Properties

Compound Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine
PubChem CID169172383
Molecular FormulaC17H21ClF3N5S
Molecular Weight419.90 g/mol
Exact Mass419.12
IUPAC Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine
SMILESCN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.CH5N/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-2/h1-4,9-10H,5-8,21H2;2H2,1H3
InChIKeyHAYGIVKQBUGUOY-UHFFFAOYSA-N
XLogP3.74
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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]sulfanylaniline;methanamine?
The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine (CID 169172383) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine.
What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine?
The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine is CN.Nc1ccc(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]sulfanylaniline;methanamine?
The InChIKey is HAYGIVKQBUGUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4S.CH5N/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-2/h1-4,9-10H,5-8,21H2;2H2,1H3.
What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine?
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine has a molecular weight of 419.90 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine is sourced from PubChem (CID 169172383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).