N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C20H24ClF5N2OS — CID 162509884

IUPACN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-17(13-4-5-14(22)15(21)16(13)23)12-6-10-28(11-7-12)19(8-9-19)20(24,25)26/h4-5,12H,6-11H2,1-3H3
InChIKeyZORNDIDCNPCDGA-UHFFFAOYSA-N
MW470.94 g/mol
LogP5.68
Rot. Bonds4

About N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 162509884) has the molecular formula C20H24ClF5N2OS and a molecular weight of 470.94 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID162509884
Molecular FormulaC20H24ClF5N2OS
Molecular Weight470.94 g/mol
Exact Mass470.12
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-17(13-4-5-14(22)15(21)16(13)23)12-6-10-28(11-7-12)19(8-9-19)20(24,25)26/h4-5,12H,6-11H2,1-3H3
InChIKeyZORNDIDCNPCDGA-UHFFFAOYSA-N
XLogP5.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
CID 162509872
(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,R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
CID 166114965
(NZ,S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166114989
(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)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methylidene]propane-2-sulfinamide
CID 167527851
(R)-N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 167527893
(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
CID 172729464
(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-[[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methylidene]amino]-oxidosulfanium
CID 175819525
Tert-butyl-[[2-(3-chloro-2,4-difluorophenyl)-1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylideneamino]-oxidosulfanium
CID 175878360

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 162509884) is N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZORNDIDCNPCDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF5N2OS/c1-18(2,3)30(29)27-17(13-4-5-14(22)15(21)16(13)23)12-6-10-28(11-7-12)19(8-9-19)20(24,25)26/h4-5,12H,6-11H2,1-3H3.
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 470.94 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).