N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine

C30H36ClF3N6S — CID 170195530

IUPACN'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine
SMILESC=C(Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)c(CC)c1)c1cccc(CNCCCN)c1
InChIInChI=1S/C30H36ClF3N6S/c1-3-23-17-26(37-21(2)24-7-4-6-22(16-24)20-36-11-5-10-35)8-9-27(23)41-40-14-12-39(13-15-40)29-19-25(30(32,33)34)18-28(31)38-29/h4,6-9,16-19,36-37H,2-3,5,10-15,20,35H2,1H3
InChIKeyXQUABCQDPABKCI-UHFFFAOYSA-N
MW605.17 g/mol
LogP6.67
Rot. Bonds12

About N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine

N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 170195530) has the molecular formula C30H36ClF3N6S and a molecular weight of 605.17 g/mol. Its IUPAC name is N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine
PubChem CID170195530
Molecular FormulaC30H36ClF3N6S
Molecular Weight605.17 g/mol
Exact Mass604.24
IUPAC NameN'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine
SMILESC=C(Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)c(CC)c1)c1cccc(CNCCCN)c1
InChIInChI=1S/C30H36ClF3N6S/c1-3-23-17-26(37-21(2)24-7-4-6-22(16-24)20-36-11-5-10-35)8-9-27(23)41-40-14-12-39(13-15-40)29-19-25(30(32,33)34)18-28(31)38-29/h4,6-9,16-19,36-37H,2-3,5,10-15,20,35H2,1H3
InChIKeyXQUABCQDPABKCI-UHFFFAOYSA-N
XLogP6.67
TPSA69.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.17
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine (CID 170195530) is N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine is C=C(Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)c(CC)c1)c1cccc(CNCCCN)c1.
What is the InChIKey of N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is XQUABCQDPABKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N6S/c1-3-23-17-26(37-21(2)24-7-4-6-22(16-24)20-36-11-5-10-35)8-9-27(23)41-40-14-12-39(13-15-40)29-19-25(30(32,33)34)18-28(31)38-29/h4,6-9,16-19,36-37H,2-3,5,10-15,20,35H2,1H3.
What are the key properties of N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine?
N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 605.17 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[1-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-3-ethylanilino]ethenyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 170195530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).