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

C45H45Cl2FN6 — CID 59772559

IUPAC(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C45H45Cl2FN6/c1-2-39-32-52(26-27-53(39)40-20-23-51(24-21-40)31-33-18-19-38(46)29-42(33)48)44-41(47)28-34(30-50-44)43-49-22-25-54(43)45(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-19,22,25,28-30,39-40H,2,20-21,23-24,26-27,31-32H2,1H3/t39-/m0/s1
InChIKeySIYBYXMQBICIMI-KDXMTYKHSA-N
MW759.80 g/mol
LogP9.80
Rot. Bonds10

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

(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (PubChem CID 59772559) has the molecular formula C45H45Cl2FN6 and a molecular weight of 759.80 g/mol. Its IUPAC name is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-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-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
PubChem CID59772559
Molecular FormulaC45H45Cl2FN6
Molecular Weight759.80 g/mol
Exact Mass758.31
IUPAC Name(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc(-c3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C45H45Cl2FN6/c1-2-39-32-52(26-27-53(39)40-20-23-51(24-21-40)31-33-18-19-38(46)29-42(33)48)44-41(47)28-34(30-50-44)43-49-22-25-54(43)45(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-19,22,25,28-30,39-40H,2,20-21,23-24,26-27,31-32H2,1H3/t39-/m0/s1
InChIKeySIYBYXMQBICIMI-KDXMTYKHSA-N
XLogP9.80
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.80
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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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-(1-tritylimidazol-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-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine (CID 59772559) is (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-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-(1-tritylimidazol-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-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is CC[C@H]1CN(c2ncc(-c3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)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-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
The InChIKey is SIYBYXMQBICIMI-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H45Cl2FN6/c1-2-39-32-52(26-27-53(39)40-20-23-51(24-21-40)31-33-18-19-38(46)29-42(33)48)44-41(47)28-34(30-50-44)43-49-22-25-54(43)45(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-19,22,25,28-30,39-40H,2,20-21,23-24,26-27,31-32H2,1H3/t39-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine?
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine has a molecular weight of 759.80 g/mol, XLogP of 9.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-(1-tritylimidazol-2-yl)-2-pyridinyl]-2-ethylpiperazine is sourced from PubChem (CID 59772559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).