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

C30H36ClFN4O2 — CID 67322719

IUPACpropan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(Cc1c(F)cccc1Cl)NCc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C30H36ClFN4O2/c1-21(2)38-30(37)25-6-5-13-33-29(25)36-16-14-35(15-17-36)20-24-11-9-23(10-12-24)19-34-22(3)18-26-27(31)7-4-8-28(26)32/h4-13,21-22,34H,14-20H2,1-3H3
InChIKeyGXIYCAUMFNMMNY-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.48
Rot. Bonds10

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

propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322719) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322719
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Namepropan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(Cc1c(F)cccc1Cl)NCc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C30H36ClFN4O2/c1-21(2)38-30(37)25-6-5-13-33-29(25)36-16-14-35(15-17-36)20-24-11-9-23(10-12-24)19-34-22(3)18-26-27(31)7-4-8-28(26)32/h4-13,21-22,34H,14-20H2,1-3H3
InChIKeyGXIYCAUMFNMMNY-UHFFFAOYSA-N
XLogP5.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322719) is propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(Cc1c(F)cccc1Cl)NCc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GXIYCAUMFNMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c1-21(2)38-30(37)25-6-5-13-33-29(25)36-16-14-35(15-17-36)20-24-11-9-23(10-12-24)19-34-22(3)18-26-27(31)7-4-8-28(26)32/h4-13,21-22,34H,14-20H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 539.10 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).