N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

C22H29F3N2O3 — CID 20517858

IUPACN-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C22H29F3N2O3/c1-26(20(28)14-16-4-6-17(7-5-16)22(23,24)25)18-8-9-21(29-12-13-30-21)15-19(18)27-10-2-3-11-27/h4-7,18-19H,2-3,8-15H2,1H3
InChIKeyWZNNOOURJBRHJZ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.47
Rot. Bonds4

About N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 20517858) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID20517858
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC NameN-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCC2(CC1N1CCCC1)OCCO2
InChIInChI=1S/C22H29F3N2O3/c1-26(20(28)14-16-4-6-17(7-5-16)22(23,24)25)18-8-9-21(29-12-13-30-21)15-19(18)27-10-2-3-11-27/h4-7,18-19H,2-3,8-15H2,1H3
InChIKeyWZNNOOURJBRHJZ-UHFFFAOYSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 20517858) is N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide is CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCC2(CC1N1CCCC1)OCCO2.
What is the InChIKey of N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WZNNOOURJBRHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-26(20(28)14-16-4-6-17(7-5-16)22(23,24)25)18-8-9-21(29-12-13-30-21)15-19(18)27-10-2-3-11-27/h4-7,18-19H,2-3,8-15H2,1H3.
What are the key properties of N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(7-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-8-yl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 20517858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).