1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid

C19H22ClFN6O3 — CID 164929652

IUPAC1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(Cl)nc(N3CC(F)(C(=O)O)C3)n2)CC1
InChIInChI=1S/C19H22ClFN6O3/c1-2-30-14-6-4-3-5-13(14)25-7-9-26(10-8-25)17-22-16(20)23-18(24-17)27-11-19(21,12-27)15(28)29/h3-6H,2,7-12H2,1H3,(H,28,29)
InChIKeySEFZUZLZUHNEGZ-UHFFFAOYSA-N
MW436.88 g/mol
LogP1.86
Rot. Bonds6

About 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid

1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid (PubChem CID 164929652) has the molecular formula C19H22ClFN6O3 and a molecular weight of 436.88 g/mol. Its IUPAC name is 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid
PubChem CID164929652
Molecular FormulaC19H22ClFN6O3
Molecular Weight436.88 g/mol
Exact Mass436.14
IUPAC Name1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(Cl)nc(N3CC(F)(C(=O)O)C3)n2)CC1
InChIInChI=1S/C19H22ClFN6O3/c1-2-30-14-6-4-3-5-13(14)25-7-9-26(10-8-25)17-22-16(20)23-18(24-17)27-11-19(21,12-27)15(28)29/h3-6H,2,7-12H2,1H3,(H,28,29)
InChIKeySEFZUZLZUHNEGZ-UHFFFAOYSA-N
XLogP1.86
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid?
The IUPAC name of 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid (CID 164929652) is 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid is CCOc1ccccc1N1CCN(c2nc(Cl)nc(N3CC(F)(C(=O)O)C3)n2)CC1.
What is the InChIKey of 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid?
The InChIKey is SEFZUZLZUHNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O3/c1-2-30-14-6-4-3-5-13(14)25-7-9-26(10-8-25)17-22-16(20)23-18(24-17)27-11-19(21,12-27)15(28)29/h3-6H,2,7-12H2,1H3,(H,28,29).
What are the key properties of 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid?
1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid has a molecular weight of 436.88 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 164929652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).