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

C26H31Cl2FN6 — CID 59772541

IUPAC(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H31Cl2FN6/c1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyCSDQKSDODZFEOX-NRFANRHFSA-N
MW517.48 g/mol
LogP5.48
Rot. Bonds6

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

(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (PubChem CID 59772541) has the molecular formula C26H31Cl2FN6 and a molecular weight of 517.48 g/mol. Its IUPAC name is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine.

Molecular Properties

Compound Name(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
PubChem CID59772541
Molecular FormulaC26H31Cl2FN6
Molecular Weight517.48 g/mol
Exact Mass516.20
IUPAC Name(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H31Cl2FN6/c1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyCSDQKSDODZFEOX-NRFANRHFSA-N
XLogP5.48
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The IUPAC name of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (CID 59772541) is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine.
What is the SMILES notation for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The canonical SMILES for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The InChIKey is CSDQKSDODZFEOX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31Cl2FN6/c1-2-21-17-34(26-23(28)13-19(15-32-26)25-30-7-8-31-25)11-12-35(21)22-5-9-33(10-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,7-8,13-15,21-22H,2,5-6,9-12,16-17H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine has a molecular weight of 517.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is sourced from PubChem (CID 59772541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).