[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C22H27F3N4O3 — CID 141241359

IUPAC[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1
InChIInChI=1S/C22H27F3N4O3/c1-31-14-19-11-20(27-26-19)17-10-16(15-2-4-18(5-3-15)22(23,24)25)12-29(13-17)21(30)28-6-8-32-9-7-28/h2-5,11,16-17H,6-10,12-14H2,1H3,(H,26,27)
InChIKeyMCCAMRCYRXLPQZ-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.60
Rot. Bonds4

About [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241359) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241359
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCOCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1
InChIInChI=1S/C22H27F3N4O3/c1-31-14-19-11-20(27-26-19)17-10-16(15-2-4-18(5-3-15)22(23,24)25)12-29(13-17)21(30)28-6-8-32-9-7-28/h2-5,11,16-17H,6-10,12-14H2,1H3,(H,26,27)
InChIKeyMCCAMRCYRXLPQZ-UHFFFAOYSA-N
XLogP3.60
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241359) is [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is COCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)n[nH]1.
What is the InChIKey of [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is MCCAMRCYRXLPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-31-14-19-11-20(27-26-19)17-10-16(15-2-4-18(5-3-15)22(23,24)25)12-29(13-17)21(30)28-6-8-32-9-7-28/h2-5,11,16-17H,6-10,12-14H2,1H3,(H,26,27).
What are the key properties of [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 452.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).