N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C21H29F3N4O4S — CID 169144147

IUPACN-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C1CC3(COC3)C1)CO2
InChIInChI=1S/C21H29F3N4O4S/c1-14-17(10-25-18(26-14)21(22,23)24)33(29,30)28-5-3-20(4-6-28)9-16(11-32-20)27(2)15-7-19(8-15)12-31-13-19/h10,15-16H,3-9,11-13H2,1-2H3
InChIKeyHWCJJJRMJUZYTP-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.23
Rot. Bonds4

About N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 169144147) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound NameN-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID169144147
Molecular FormulaC21H29F3N4O4S
Molecular Weight490.55 g/mol
Exact Mass490.19
IUPAC NameN-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C1CC3(COC3)C1)CO2
InChIInChI=1S/C21H29F3N4O4S/c1-14-17(10-25-18(26-14)21(22,23)24)33(29,30)28-5-3-20(4-6-28)9-16(11-32-20)27(2)15-7-19(8-15)12-31-13-19/h10,15-16H,3-9,11-13H2,1-2H3
InChIKeyHWCJJJRMJUZYTP-UHFFFAOYSA-N
XLogP2.23
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 169144147) is N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C1CC3(COC3)C1)CO2.
What is the InChIKey of N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is HWCJJJRMJUZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c1-14-17(10-25-18(26-14)21(22,23)24)33(29,30)28-5-3-20(4-6-28)9-16(11-32-20)27(2)15-7-19(8-15)12-31-13-19/h10,15-16H,3-9,11-13H2,1-2H3.
What are the key properties of N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 490.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 169144147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).