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

C17H18ClF3N6S — CID 169172481

IUPAC4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide
SMILESN#CN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.CH2N2/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;2-1-3/h1-4,9-10H,5-8,21H2;2H2
InChIKeyDLDYUUPEBBNNBI-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.59
Rot. Bonds3

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

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide (PubChem CID 169172481) has the molecular formula C17H18ClF3N6S and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide.

Molecular Properties

Compound Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide
PubChem CID169172481
Molecular FormulaC17H18ClF3N6S
Molecular Weight430.89 g/mol
Exact Mass430.10
IUPAC Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide
SMILESN#CN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.CH2N2/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;2-1-3/h1-4,9-10H,5-8,21H2;2H2
InChIKeyDLDYUUPEBBNNBI-UHFFFAOYSA-N
XLogP3.59
TPSA95.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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;cyanamide?
The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide (CID 169172481) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide.
What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide?
The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide is N#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;cyanamide?
The InChIKey is DLDYUUPEBBNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4S.CH2N2/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;2-1-3/h1-4,9-10H,5-8,21H2;2H2.
What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide?
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide has a molecular weight of 430.89 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide is sourced from PubChem (CID 169172481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).