tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium

C17H16Cl2F5N3OS — CID 175417310

IUPACtert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1cnc(C(F)(F)F)c(Cl)c1)c1ccc(Cl)c(C(F)F)n1
InChIInChI=1S/C17H16Cl2F5N3OS/c1-16(2,3)29(28)27-12(11-5-4-9(18)13(26-11)15(20)21)8-6-10(19)14(25-7-8)17(22,23)24/h4-7,12,15,27H,1-3H3/t12-,29?/m1/s1
InChIKeyAEYZQDPZXMZDGP-ICTCQJIBSA-N
MW476.30 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium (PubChem CID 175417310) has the molecular formula C17H16Cl2F5N3OS and a molecular weight of 476.30 g/mol. Its IUPAC name is tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium
PubChem CID175417310
Molecular FormulaC17H16Cl2F5N3OS
Molecular Weight476.30 g/mol
Exact Mass475.03
IUPAC Nametert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1cnc(C(F)(F)F)c(Cl)c1)c1ccc(Cl)c(C(F)F)n1
InChIInChI=1S/C17H16Cl2F5N3OS/c1-16(2,3)29(28)27-12(11-5-4-9(18)13(26-11)15(20)21)8-6-10(19)14(25-7-8)17(22,23)24/h4-7,12,15,27H,1-3H3/t12-,29?/m1/s1
InChIKeyAEYZQDPZXMZDGP-ICTCQJIBSA-N
XLogP5.88
TPSA60.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.30
LogP ≤ 55.88
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-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium (CID 175417310) is tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](c1cnc(C(F)(F)F)c(Cl)c1)c1ccc(Cl)c(C(F)F)n1.
What is the InChIKey of tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium?
The InChIKey is AEYZQDPZXMZDGP-ICTCQJIBSA-N. The full InChI is InChI=1S/C17H16Cl2F5N3OS/c1-16(2,3)29(28)27-12(11-5-4-9(18)13(26-11)15(20)21)8-6-10(19)14(25-7-8)17(22,23)24/h4-7,12,15,27H,1-3H3/t12-,29?/m1/s1.
What are the key properties of tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(R)-[5-chloro-6-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium has a molecular weight of 476.30 g/mol, XLogP of 5.88, 5 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-(difluoromethyl)-2-pyridinyl]-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175417310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).