N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide

C24H35F3N2O3 — CID 20527626

IUPACN-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N(C(C)C)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)COCCO2
InChIInChI=1S/C24H35F3N2O3/c1-17(2)29(18(3)4)22(9-11-23(12-10-22)16-31-13-14-32-23)15-28-21(30)19-5-7-20(8-6-19)24(25,26)27/h5-8,17-18H,9-16H2,1-4H3,(H,28,30)
InChIKeyDETYXUZMNPCNBL-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.65
Rot. Bonds6

About N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 20527626) has the molecular formula C24H35F3N2O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID20527626
Molecular FormulaC24H35F3N2O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC NameN-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N(C(C)C)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)COCCO2
InChIInChI=1S/C24H35F3N2O3/c1-17(2)29(18(3)4)22(9-11-23(12-10-22)16-31-13-14-32-23)15-28-21(30)19-5-7-20(8-6-19)24(25,26)27/h5-8,17-18H,9-16H2,1-4H3,(H,28,30)
InChIKeyDETYXUZMNPCNBL-UHFFFAOYSA-N
XLogP4.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide (CID 20527626) is N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide is CC(C)N(C(C)C)C1(CNC(=O)c2ccc(C(F)(F)F)cc2)CCC2(CC1)COCCO2.
What is the InChIKey of N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DETYXUZMNPCNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O3/c1-17(2)29(18(3)4)22(9-11-23(12-10-22)16-31-13-14-32-23)15-28-21(30)19-5-7-20(8-6-19)24(25,26)27/h5-8,17-18H,9-16H2,1-4H3,(H,28,30).
What are the key properties of N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 456.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[di(propan-2-yl)amino]-1,4-dioxaspiro[5.5]undecan-9-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20527626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).