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

C20H26ClF5N2OS — CID 162509843

IUPACN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(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
InChIKeyAXOPDCYROFBIHM-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.52
Rot. Bonds5

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

N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162509843) has the molecular formula C20H26ClF5N2OS and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID162509843
Molecular FormulaC20H26ClF5N2OS
Molecular Weight472.95 g/mol
Exact Mass472.14
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(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
InChIKeyAXOPDCYROFBIHM-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299502
(R)-N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299503
N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299763
(S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299764
N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 138487795
(S)-N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 138487798
(3-Chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride
CID 162509608
(3-Chloro-4-fluorophenyl)-[2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
CID 162509682
N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162509751
N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
CID 162509774
N-[(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclobutyl]methyl]-2-methylpropane-2-sulfinamide
CID 162509785
N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509884

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (CID 162509843) is N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(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]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is AXOPDCYROFBIHM-UHFFFAOYSA-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.
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 472.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 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]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162509843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).