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

C26H30Cl3N3O2 — CID 71582622

IUPAC2-[(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
SMILESC[C@@H](Nc1cc(C2=CCN([C@H]3CCCN(CC(=O)O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl3N3O2/c1-17(22-6-5-20(27)14-24(22)29)30-25-13-19(4-7-23(25)28)18-8-11-32(12-9-18)21-3-2-10-31(15-21)16-26(33)34/h4-8,13-14,17,21,30H,2-3,9-12,15-16H2,1H3,(H,33,34)/t17-,21+/m1/s1
InChIKeyICXMWTCLPDKBMJ-UTKZUKDTSA-N
MW522.90 g/mol
LogP6.46
Rot. Bonds7

About 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

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 (PubChem CID 71582622) has the molecular formula C26H30Cl3N3O2 and a molecular weight of 522.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71582622
Molecular FormulaC26H30Cl3N3O2
Molecular Weight522.90 g/mol
Exact Mass521.14
IUPAC Name2-[(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
SMILESC[C@@H](Nc1cc(C2=CCN([C@H]3CCCN(CC(=O)O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl3N3O2/c1-17(22-6-5-20(27)14-24(22)29)30-25-13-19(4-7-23(25)28)18-8-11-32(12-9-18)21-3-2-10-31(15-21)16-26(33)34/h4-8,13-14,17,21,30H,2-3,9-12,15-16H2,1H3,(H,33,34)/t17-,21+/m1/s1
InChIKeyICXMWTCLPDKBMJ-UTKZUKDTSA-N
XLogP6.46
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[(3S)-3-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]ethanol
CID 170403653
[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 130444235
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
CID 126578469
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
5-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-piperidin-3-yl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-4-amine;dihydrochloride
CID 169253305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1cc(C2=CCN([C@H]3CCCN(CC(=O)O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 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?
The InChIKey is ICXMWTCLPDKBMJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H30Cl3N3O2/c1-17(22-6-5-20(27)14-24(22)29)30-25-13-19(4-7-23(25)28)18-8-11-32(12-9-18)21-3-2-10-31(15-21)16-26(33)34/h4-8,13-14,17,21,30H,2-3,9-12,15-16H2,1H3,(H,33,34)/t17-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.90 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).