tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium

C18H17ClF3N3OS — CID 175525891

IUPACtert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccc(C#N)cc1)c1ccc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N3OS/c1-17(2,3)27(26)25-15(12-6-4-11(10-23)5-7-12)14-9-8-13(19)16(24-14)18(20,21)22/h4-9,15,25H,1-3H3/t15-,27?/m1/s1
InChIKeyOSTAWBLBONUUKW-ZCAHASCXSA-N
MW415.87 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium (PubChem CID 175525891) has the molecular formula C18H17ClF3N3OS and a molecular weight of 415.87 g/mol. Its IUPAC name is tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium
PubChem CID175525891
Molecular FormulaC18H17ClF3N3OS
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Nametert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccc(C#N)cc1)c1ccc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C18H17ClF3N3OS/c1-17(2,3)27(26)25-15(12-6-4-11(10-23)5-7-12)14-9-8-13(19)16(24-14)18(20,21)22/h4-9,15,25H,1-3H3/t15-,27?/m1/s1
InChIKeyOSTAWBLBONUUKW-ZCAHASCXSA-N
XLogP4.77
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium (CID 175525891) is tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](c1ccc(C#N)cc1)c1ccc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium?
The InChIKey is OSTAWBLBONUUKW-ZCAHASCXSA-N. The full InChI is InChI=1S/C18H17ClF3N3OS/c1-17(2,3)27(26)25-15(12-6-4-11(10-23)5-7-12)14-9-8-13(19)16(24-14)18(20,21)22/h4-9,15,25H,1-3H3/t15-,27?/m1/s1.
What are the key properties of tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium?
tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium has a molecular weight of 415.87 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(R)-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-(4-cyanophenyl)methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175525891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).