propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C32H39ClFN5O2 — CID 67322896

IUPACpropan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1
InChIInChI=1S/C32H39ClFN5O2/c1-24(2)41-32(40)27-5-4-12-35-31(27)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-28-29(33)6-3-7-30(28)34/h3-12,24H,13-23H2,1-2H3
InChIKeyFHLPCTACCZNKCX-UHFFFAOYSA-N
MW580.15 g/mol
LogP5.08
Rot. Bonds9

About propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322896) has the molecular formula C32H39ClFN5O2 and a molecular weight of 580.15 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322896
Molecular FormulaC32H39ClFN5O2
Molecular Weight580.15 g/mol
Exact Mass579.28
IUPAC Namepropan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1
InChIInChI=1S/C32H39ClFN5O2/c1-24(2)41-32(40)27-5-4-12-35-31(27)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-28-29(33)6-3-7-30(28)34/h3-12,24H,13-23H2,1-2H3
InChIKeyFHLPCTACCZNKCX-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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322896) is propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(CN3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FHLPCTACCZNKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN5O2/c1-24(2)41-32(40)27-5-4-12-35-31(27)39-19-17-37(18-20-39)22-26-10-8-25(9-11-26)21-36-13-15-38(16-14-36)23-28-29(33)6-3-7-30(28)34/h3-12,24H,13-23H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate 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 propan-2-yl 2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).