3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

C21H29FN6O2 — CID 47042744

IUPAC3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C21H29FN6O2/c1-16-23-24-25-28(16)20(14-17-2-4-19(22)5-3-17)21(29)27-8-6-18(7-9-27)15-26-10-12-30-13-11-26/h2-5,18,20H,6-15H2,1H3
InChIKeyBAKJKTAMHRLWSH-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.48
Rot. Bonds6

About 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 47042744) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID47042744
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C21H29FN6O2/c1-16-23-24-25-28(16)20(14-17-2-4-19(22)5-3-17)21(29)27-8-6-18(7-9-27)15-26-10-12-30-13-11-26/h2-5,18,20H,6-15H2,1H3
InChIKeyBAKJKTAMHRLWSH-UHFFFAOYSA-N
XLogP1.48
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (CID 47042744) is 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is BAKJKTAMHRLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-16-23-24-25-28(16)20(14-17-2-4-19(22)5-3-17)21(29)27-8-6-18(7-9-27)15-26-10-12-30-13-11-26/h2-5,18,20H,6-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 416.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 47042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).