[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

C32H39ClFN5O2 — CID 174676277

IUPAC[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1
InChIInChI=1S/C32H39ClFN5O2/c1-24(2)32(40)41-30-7-4-12-35-31(30)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-27-28(33)5-3-6-29(27)34/h3-12,24H,13-23H2,1-2H3
InChIKeyMBYNGEORLGPXIM-UHFFFAOYSA-N
MW580.15 g/mol
LogP5.08
Rot. Bonds9

About [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate

[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (PubChem CID 174676277) has the molecular formula C32H39ClFN5O2 and a molecular weight of 580.15 g/mol. Its IUPAC name is [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
PubChem CID174676277
Molecular FormulaC32H39ClFN5O2
Molecular Weight580.15 g/mol
Exact Mass579.28
IUPAC Name[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1
InChIInChI=1S/C32H39ClFN5O2/c1-24(2)32(40)41-30-7-4-12-35-31(30)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-27-28(33)5-3-6-29(27)34/h3-12,24H,13-23H2,1-2H3
InChIKeyMBYNGEORLGPXIM-UHFFFAOYSA-N
XLogP5.08
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.15
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
CID 174664396
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
[2-[4-(9H-fluoren-2-ylmethyl)piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
CID 174676234
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123577258
N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
CID 90121977
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
2-[2-chloro-4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenoxy]acetamide
CID 131902059
[4-[[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenoxy]methyl N-methylcarbamate
CID 142647369
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 48672601
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
CID 173499829

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The IUPAC name of [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate (CID 174676277) is [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate.
What is the SMILES notation for [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The canonical SMILES for [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is CC(C)C(=O)Oc1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1.
What is the InChIKey of [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
The InChIKey is MBYNGEORLGPXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN5O2/c1-24(2)32(40)41-30-7-4-12-35-31(30)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-27-28(33)5-3-6-29(27)34/h3-12,24H,13-23H2,1-2H3.
What are the key properties of [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate?
[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate has a molecular weight of 580.15 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 174676277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).