1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine

C25H23Cl3F2N2 — CID 58957022

IUPAC1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine
SMILESFc1ccc(CNC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C25H23Cl3F2N2/c26-18-3-6-20(7-4-18)32-15-17(14-31-13-16-1-9-23(29)24(30)11-16)2-10-25(32)21-8-5-19(27)12-22(21)28/h1,3-9,11-12,17,25,31H,2,10,13-15H2/t17-,25-/m0/s1
InChIKeyHZEVGAJCICFFFK-GKVSMKOHSA-N
MW495.83 g/mol
LogP7.67
Rot. Bonds6

About 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine

1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine (PubChem CID 58957022) has the molecular formula C25H23Cl3F2N2 and a molecular weight of 495.83 g/mol. Its IUPAC name is 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine
PubChem CID58957022
Molecular FormulaC25H23Cl3F2N2
Molecular Weight495.83 g/mol
Exact Mass494.09
IUPAC Name1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine
SMILESFc1ccc(CNC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C25H23Cl3F2N2/c26-18-3-6-20(7-4-18)32-15-17(14-31-13-16-1-9-23(29)24(30)11-16)2-10-25(32)21-8-5-19(27)12-22(21)28/h1,3-9,11-12,17,25,31H,2,10,13-15H2/t17-,25-/m0/s1
InChIKeyHZEVGAJCICFFFK-GKVSMKOHSA-N
XLogP7.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine?
The IUPAC name of 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine (CID 58957022) is 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine?
The canonical SMILES for 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine is Fc1ccc(CNC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1F.
What is the InChIKey of 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine?
The InChIKey is HZEVGAJCICFFFK-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H23Cl3F2N2/c26-18-3-6-20(7-4-18)32-15-17(14-31-13-16-1-9-23(29)24(30)11-16)2-10-25(32)21-8-5-19(27)12-22(21)28/h1,3-9,11-12,17,25,31H,2,10,13-15H2/t17-,25-/m0/s1.
What are the key properties of 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine?
1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine has a molecular weight of 495.83 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine is sourced from PubChem (CID 58957022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).