(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid

C26H32Cl3N3O2 — CID 164795165

IUPAC(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(Nc1cc(N2CCN([C@H]3CCCC(C(=O)O)C3)C[C@@H]2C)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl3N3O2/c1-16-15-31(20-5-3-4-18(12-20)26(33)34)10-11-32(16)21-7-9-23(28)25(14-21)30-17(2)22-8-6-19(27)13-24(22)29/h6-9,13-14,16-18,20,30H,3-5,10-12,15H2,1-2H3,(H,33,34)/t16-,17?,18?,20-/m0/s1
InChIKeyQCFJIOJUQCEIOF-NNZWXOEDSA-N
MW524.92 g/mol
LogP6.97
Rot. Bonds6

About (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid

(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 164795165) has the molecular formula C26H32Cl3N3O2 and a molecular weight of 524.92 g/mol. Its IUPAC name is (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID164795165
Molecular FormulaC26H32Cl3N3O2
Molecular Weight524.92 g/mol
Exact Mass523.16
IUPAC Name(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(Nc1cc(N2CCN([C@H]3CCCC(C(=O)O)C3)C[C@@H]2C)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl3N3O2/c1-16-15-31(20-5-3-4-18(12-20)26(33)34)10-11-32(16)21-7-9-23(28)25(14-21)30-17(2)22-8-6-19(27)13-24(22)29/h6-9,13-14,16-18,20,30H,3-5,10-12,15H2,1-2H3,(H,33,34)/t16-,17?,18?,20-/m0/s1
InChIKeyQCFJIOJUQCEIOF-NNZWXOEDSA-N
XLogP6.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 165109769
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941
2-[(3S)-3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
CID 71582622

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid (CID 164795165) is (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid is CC(Nc1cc(N2CCN([C@H]3CCCC(C(=O)O)C3)C[C@@H]2C)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QCFJIOJUQCEIOF-NNZWXOEDSA-N. The full InChI is InChI=1S/C26H32Cl3N3O2/c1-16-15-31(20-5-3-4-18(12-20)26(33)34)10-11-32(16)21-7-9-23(28)25(14-21)30-17(2)22-8-6-19(27)13-24(22)29/h6-9,13-14,16-18,20,30H,3-5,10-12,15H2,1-2H3,(H,33,34)/t16-,17?,18?,20-/m0/s1.
What are the key properties of (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid?
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 524.92 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164795165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).