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

C20H26ClF5N2OS — CID 175417297

IUPACtert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H26ClF5N2OS/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/h4-5,12,17,27H,6-11H2,1-3H3/t17-,30?/m1/s1
InChIKeyAXOPDCYROFBIHM-OYGDXLDBSA-N
MW472.95 g/mol
LogP5.52
Rot. Bonds5

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

tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (PubChem CID 175417297) has the molecular formula C20H26ClF5N2OS and a molecular weight of 472.95 g/mol. Its IUPAC name is tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
PubChem CID175417297
Molecular FormulaC20H26ClF5N2OS
Molecular Weight472.95 g/mol
Exact Mass472.14
IUPAC Nametert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H26ClF5N2OS/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/h4-5,12,17,27H,6-11H2,1-3H3/t17-,30?/m1/s1
InChIKeyAXOPDCYROFBIHM-OYGDXLDBSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride
CID 168866338
tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-oxidosulfanium
CID 175525899
tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175975859
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[(2R,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417185
(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 169429124
(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 167527916
tert-butyl-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-oxidosulfanium
CID 174024320
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
N-[(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63415395
(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
CID 162520872
1-[(R)-(3-chloro-2,4-difluorophenyl)-[(2R,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162509795
[(4-tert-butylcyclohexyl)-(4-chloro-2-fluorophenyl)methyl]hydrazine
CID 105232745

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium (CID 175417297) is tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
The InChIKey is AXOPDCYROFBIHM-OYGDXLDBSA-N. The full InChI is InChI=1S/C20H26ClF5N2OS/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/h4-5,12,17,27H,6-11H2,1-3H3/t17-,30?/m1/s1.
What are the key properties of tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium has a molecular weight of 472.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(R)-(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175417297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).