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

C27H32ClFN4O — CID 67323910

IUPAC[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3CO)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C27H32ClFN4O/c1-2-31(19-24-25(28)6-3-7-26(24)29)17-21-8-10-22(11-9-21)18-32-13-15-33(16-14-32)27-23(20-34)5-4-12-30-27/h3-12,34H,2,13-20H2,1H3
InChIKeyHMZZSHBPHZTQFU-UHFFFAOYSA-N
MW483.03 g/mol
LogP4.71
Rot. Bonds9

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

[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 67323910) has the molecular formula C27H32ClFN4O and a molecular weight of 483.03 g/mol. Its IUPAC name is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol
PubChem CID67323910
Molecular FormulaC27H32ClFN4O
Molecular Weight483.03 g/mol
Exact Mass482.22
IUPAC Name[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3CO)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C27H32ClFN4O/c1-2-31(19-24-25(28)6-3-7-26(24)29)17-21-8-10-22(11-9-21)18-32-13-15-33(16-14-32)27-23(20-34)5-4-12-30-27/h3-12,34H,2,13-20H2,1H3
InChIKeyHMZZSHBPHZTQFU-UHFFFAOYSA-N
XLogP4.71
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol (CID 67323910) is [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol is CCN(Cc1ccc(CN2CCN(c3ncccc3CO)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is HMZZSHBPHZTQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O/c1-2-31(19-24-25(28)6-3-7-26(24)29)17-21-8-10-22(11-9-21)18-32-13-15-33(16-14-32)27-23(20-34)5-4-12-30-27/h3-12,34H,2,13-20H2,1H3.
What are the key properties of [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol?
[2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 483.03 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 67323910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).