(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine

C23H29Cl2FN2OS — CID 70160361

IUPAC(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine
SMILESCNC[C@@H](CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2FN2OS/c1-27-15-19(17-3-5-20(24)21(25)13-17)9-12-28-10-7-16(8-11-28)18-4-6-23(30(2)29)22(26)14-18/h3-6,13-14,16,19,27H,7-12,15H2,1-2H3/t19-,30?/m1/s1
InChIKeyOKMPFIYGYGZNRI-HZRSZRRBSA-N
MW471.47 g/mol
LogP5.44
Rot. Bonds8

About (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine

(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine (PubChem CID 70160361) has the molecular formula C23H29Cl2FN2OS and a molecular weight of 471.47 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine
PubChem CID70160361
Molecular FormulaC23H29Cl2FN2OS
Molecular Weight471.47 g/mol
Exact Mass470.14
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine
SMILESCNC[C@@H](CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2FN2OS/c1-27-15-19(17-3-5-20(24)21(25)13-17)9-12-28-10-7-16(8-11-28)18-4-6-23(30(2)29)22(26)14-18/h3-6,13-14,16,19,27H,7-12,15H2,1-2H3/t19-,30?/m1/s1
InChIKeyOKMPFIYGYGZNRI-HZRSZRRBSA-N
XLogP5.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine (CID 70160361) is (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine is CNC[C@@H](CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine?
The InChIKey is OKMPFIYGYGZNRI-HZRSZRRBSA-N. The full InChI is InChI=1S/C23H29Cl2FN2OS/c1-27-15-19(17-3-5-20(24)21(25)13-17)9-12-28-10-7-16(8-11-28)18-4-6-23(30(2)29)22(26)14-18/h3-6,13-14,16,19,27H,7-12,15H2,1-2H3/t19-,30?/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine?
(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine has a molecular weight of 471.47 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 70160361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).