(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine

C26H35Cl2FN4O — CID 59427566

IUPAC(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
SMILESCCOCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C26H35Cl2FN4O/c1-3-22-17-32(26-24(28)13-19(15-30-26)18-34-4-2)11-12-33(22)23-7-9-31(10-8-23)16-20-5-6-21(27)14-25(20)29/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3/t22-/m0/s1
InChIKeyHPXMPYFLFWMNGA-QFIPXVFZSA-N
MW509.50 g/mol
LogP5.63
Rot. Bonds8

About (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine

(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine (PubChem CID 59427566) has the molecular formula C26H35Cl2FN4O and a molecular weight of 509.50 g/mol. Its IUPAC name is (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine.

Molecular Properties

Compound Name(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
PubChem CID59427566
Molecular FormulaC26H35Cl2FN4O
Molecular Weight509.50 g/mol
Exact Mass508.22
IUPAC Name(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
SMILESCCOCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIInChI=1S/C26H35Cl2FN4O/c1-3-22-17-32(26-24(28)13-19(15-30-26)18-34-4-2)11-12-33(22)23-7-9-31(10-8-23)16-20-5-6-21(27)14-25(20)29/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3/t22-/m0/s1
InChIKeyHPXMPYFLFWMNGA-QFIPXVFZSA-N
XLogP5.63
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine with MolForge

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Related Compounds

(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-ethylnicotinimidamide
CID 53317663
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]tetrahydro-4(1H)-pyridinone O-(4-chlorobenzyl)oxime
CID 2765006
8-Chloro-2-methyl-4-(4-methylpiperazin-1-yl)-3a,9b-dihydro-[1,3]oxazolo[4,5-c][1,8]naphthyridine
CID 117660010
US20230278996, Example 50f.
CID 168678997
US20230278996, Example 97.
CID 168679044
US20230278996, Example 99.
CID 168679046
Methyl (s)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)nicotinate
CID 59772625
US12325701, Example 25.
CID 168678973
1-{2-[(4-Chlorobenzyl)oxy]ethyl}-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hexahydropyrazin-1-ium chloride
CID 16413088
3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-1,1-dimethylurea
CID 59427406
2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine
CID 59427407
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-propan-2-ylcarbamate
CID 59427426

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The IUPAC name of (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine (CID 59427566) is (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine.
What is the SMILES notation for (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The canonical SMILES for (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine is CCOCc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.
What is the InChIKey of (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The InChIKey is HPXMPYFLFWMNGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35Cl2FN4O/c1-3-22-17-32(26-24(28)13-19(15-30-26)18-34-4-2)11-12-33(22)23-7-9-31(10-8-23)16-20-5-6-21(27)14-25(20)29/h5-6,13-15,22-23H,3-4,7-12,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
(2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine has a molecular weight of 509.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-chloro-5-(ethoxymethyl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine is sourced from PubChem (CID 59427566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).