N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide

C21H29F3N2O3 — CID 20527630

IUPACN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29F3N2O3/c1-3-26(4-2)19(9-11-20(12-10-19)28-13-14-29-20)15-25-18(27)16-5-7-17(8-6-16)21(22,23)24/h5-8H,3-4,9-15H2,1-2H3,(H,25,27)
InChIKeyYKXSYWCDZWOHMH-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.83
Rot. Bonds6

About N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 20527630) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID20527630
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C21H29F3N2O3/c1-3-26(4-2)19(9-11-20(12-10-19)28-13-14-29-20)15-25-18(27)16-5-7-17(8-6-16)21(22,23)24/h5-8H,3-4,9-15H2,1-2H3,(H,25,27)
InChIKeyYKXSYWCDZWOHMH-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide (CID 20527630) is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide is CCN(CC)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is YKXSYWCDZWOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-3-26(4-2)19(9-11-20(12-10-19)28-13-14-29-20)15-25-18(27)16-5-7-17(8-6-16)21(22,23)24/h5-8H,3-4,9-15H2,1-2H3,(H,25,27).
What are the key properties of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20527630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).