(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide

C19H25ClF4N2OS — CID 166045496

IUPAC(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide
SMILESCC(N1CCC(/C(=C/C(C)(C)S(N)=O)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-8-6-13(7-9-26)15(11-18(2,3)28(25)27)14-4-5-17(21)16(20)10-14/h4-5,10-13H,6-9,25H2,1-3H3/b15-11-
InChIKeyLXMDWNXYMBANNJ-PTNGSMBKSA-N
MW440.93 g/mol
LogP4.93
Rot. Bonds5

About (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide

(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide (PubChem CID 166045496) has the molecular formula C19H25ClF4N2OS and a molecular weight of 440.93 g/mol. Its IUPAC name is (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide.

Molecular Properties

Compound Name(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide
PubChem CID166045496
Molecular FormulaC19H25ClF4N2OS
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide
SMILESCC(N1CCC(/C(=C/C(C)(C)S(N)=O)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-8-6-13(7-9-26)15(11-18(2,3)28(25)27)14-4-5-17(21)16(20)10-14/h4-5,10-13H,6-9,25H2,1-3H3/b15-11-
InChIKeyLXMDWNXYMBANNJ-PTNGSMBKSA-N
XLogP4.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
CID 140925167
(4R)-4-(3-chloro-2-fluorophenyl)-6-(dimethylamino)-2-methylhexane-2-sulfinamide
CID 141663716
(4S)-4-(3-chloro-2-fluorophenyl)-6-(dimethylamino)-2-methylhexane-2-sulfinamide
CID 141663740
(3-Chloro-4-fluorophenyl)-[2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
CID 162509682
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)-[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
(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
N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166045349
(3-Chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine
CID 166045419
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide?
The IUPAC name of (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) is (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide.
What is the SMILES notation for (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide?
The canonical SMILES for (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide is CC(N1CCC(/C(=C/C(C)(C)S(N)=O)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide?
The InChIKey is LXMDWNXYMBANNJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H25ClF4N2OS/c1-12(19(22,23)24)26-8-6-13(7-9-26)15(11-18(2,3)28(25)27)14-4-5-17(21)16(20)10-14/h4-5,10-13H,6-9,25H2,1-3H3/b15-11-.
What are the key properties of (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide?
(Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide has a molecular weight of 440.93 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chloro-4-fluorophenyl)-2-methyl-4-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]but-3-ene-2-sulfinamide is sourced from PubChem (CID 166045496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).