[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

C20H23F3N4O4 — CID 171318435

IUPAC[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCn1ccc(CN2CCOC3(C2)CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCO3)n1
InChIInChI=1S/C20H23F3N4O4/c1-25-7-6-16(24-25)12-26-8-10-29-19(13-26)14-27(9-11-30-19)18(28)15-2-4-17(5-3-15)31-20(21,22)23/h2-7H,8-14H2,1H3
InChIKeyKEOHEECJSGDVHH-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.02
Rot. Bonds4

About [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 171318435) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID171318435
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCn1ccc(CN2CCOC3(C2)CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCO3)n1
InChIInChI=1S/C20H23F3N4O4/c1-25-7-6-16(24-25)12-26-8-10-29-19(13-26)14-27(9-11-30-19)18(28)15-2-4-17(5-3-15)31-20(21,22)23/h2-7H,8-14H2,1H3
InChIKeyKEOHEECJSGDVHH-UHFFFAOYSA-N
XLogP2.02
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 171318435) is [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is Cn1ccc(CN2CCOC3(C2)CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCO3)n1.
What is the InChIKey of [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is KEOHEECJSGDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-25-7-6-16(24-25)12-26-8-10-29-19(13-26)14-27(9-11-30-19)18(28)15-2-4-17(5-3-15)31-20(21,22)23/h2-7H,8-14H2,1H3.
What are the key properties of [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 440.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(1-methylpyrazol-3-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171318435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).