4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine

C19H24ClF3N6O — CID 154850239

IUPAC4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24ClF3N6O/c1-13-12-30-9-8-28(13)15-4-6-27(7-5-15)11-18-24-25-26-29(18)17-3-2-14(20)10-16(17)19(21,22)23/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeySPUMNUFIBPFXAA-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.02
Rot. Bonds4

About 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine

4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine (PubChem CID 154850239) has the molecular formula C19H24ClF3N6O and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine
PubChem CID154850239
Molecular FormulaC19H24ClF3N6O
Molecular Weight444.89 g/mol
Exact Mass444.17
IUPAC Name4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H24ClF3N6O/c1-13-12-30-9-8-28(13)15-4-6-27(7-5-15)11-18-24-25-26-29(18)17-3-2-14(20)10-16(17)19(21,22)23/h2-3,10,13,15H,4-9,11-12H2,1H3
InChIKeySPUMNUFIBPFXAA-UHFFFAOYSA-N
XLogP3.02
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine (CID 154850239) is 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine is CC1COCCN1C1CCN(Cc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine?
The InChIKey is SPUMNUFIBPFXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N6O/c1-13-12-30-9-8-28(13)15-4-6-27(7-5-15)11-18-24-25-26-29(18)17-3-2-14(20)10-16(17)19(21,22)23/h2-3,10,13,15H,4-9,11-12H2,1H3.
What are the key properties of 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine?
4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine has a molecular weight of 444.89 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 154850239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).