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

C23H22Cl3N3 — CID 58957089

IUPACN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine
SMILESClc1ccc(N2C[C@H](CNc3ccncc3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H22Cl3N3/c24-17-2-5-20(6-3-17)29-15-16(14-28-19-9-11-27-12-10-19)1-8-23(29)21-7-4-18(25)13-22(21)26/h2-7,9-13,16,23H,1,8,14-15H2,(H,27,28)/t16-,23-/m0/s1
InChIKeySJXOTUMGZBUUGH-HJPURHCSSA-N
MW446.81 g/mol
LogP7.11
Rot. Bonds5

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

N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine (PubChem CID 58957089) has the molecular formula C23H22Cl3N3 and a molecular weight of 446.81 g/mol. Its IUPAC name is N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine
PubChem CID58957089
Molecular FormulaC23H22Cl3N3
Molecular Weight446.81 g/mol
Exact Mass445.09
IUPAC NameN-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine
SMILESClc1ccc(N2C[C@H](CNc3ccncc3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H22Cl3N3/c24-17-2-5-20(6-3-17)29-15-16(14-28-19-9-11-27-12-10-19)1-8-23(29)21-7-4-18(25)13-22(21)26/h2-7,9-13,16,23H,1,8,14-15H2,(H,27,28)/t16-,23-/m0/s1
InChIKeySJXOTUMGZBUUGH-HJPURHCSSA-N
XLogP7.11
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine?
The IUPAC name of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine (CID 58957089) is N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine.
What is the SMILES notation for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine?
The canonical SMILES for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine is Clc1ccc(N2C[C@H](CNc3ccncc3)CC[C@H]2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine?
The InChIKey is SJXOTUMGZBUUGH-HJPURHCSSA-N. The full InChI is InChI=1S/C23H22Cl3N3/c24-17-2-5-20(6-3-17)29-15-16(14-28-19-9-11-27-12-10-19)1-8-23(29)21-7-4-18(25)13-22(21)26/h2-7,9-13,16,23H,1,8,14-15H2,(H,27,28)/t16-,23-/m0/s1.
What are the key properties of N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine?
N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine has a molecular weight of 446.81 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine is sourced from PubChem (CID 58957089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).