tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium

C20H24ClF5N2OS — CID 175878360

IUPACtert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=CC1CCN(C2(C(F)(F)F)CC2)C(c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-11-12-6-9-28(19(7-8-19)20(24,25)26)15(10-12)13-4-5-14(22)16(21)17(13)23/h4-5,11-12,15H,6-10H2,1-3H3
InChIKeyJDTWTEUKGMVGJH-UHFFFAOYSA-N
MW470.94 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium

tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium (PubChem CID 175878360) has the molecular formula C20H24ClF5N2OS and a molecular weight of 470.94 g/mol. Its IUPAC name is tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium
PubChem CID175878360
Molecular FormulaC20H24ClF5N2OS
Molecular Weight470.94 g/mol
Exact Mass470.12
IUPAC Nametert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=CC1CCN(C2(C(F)(F)F)CC2)C(c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-11-12-6-9-28(19(7-8-19)20(24,25)26)15(10-12)13-4-5-14(22)16(21)17(13)23/h4-5,11-12,15H,6-10H2,1-3H3
InChIKeyJDTWTEUKGMVGJH-UHFFFAOYSA-N
XLogP6.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 162509843
N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509884
N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166045349
(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide
CID 166045496
(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166114989
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166114990
(R)-N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 167527841
(R)-N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 167527893
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 172815586
tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175417297
Tert-butyl-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
CID 175819525
tert-butyl-[[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]methylideneamino]-oxidosulfanium
CID 173794999

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium (CID 175878360) is tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=CC1CCN(C2(C(F)(F)F)CC2)C(c2ccc(F)c(Cl)c2F)C1.
What is the InChIKey of tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium?
The InChIKey is JDTWTEUKGMVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-11-12-6-9-28(19(7-8-19)20(24,25)26)15(10-12)13-4-5-14(22)16(21)17(13)23/h4-5,11-12,15H,6-10H2,1-3H3.
What are the key properties of tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium?
tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium has a molecular weight of 470.94 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 175878360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).