N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine

C19H25F3N4O3S — CID 170738044

IUPACN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N(C)C3CC4(COC4)C3)C2)C1
InChIInChI=1S/C19H25F3N4O3S/c1-12-15(7-23-16(24-12)19(20,21)22)30(27,28)26-8-17(9-26)3-13(4-17)25(2)14-5-18(6-14)10-29-11-18/h7,13-14H,3-6,8-11H2,1-2H3
InChIKeyVYNUKYMNWROTJF-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.07
Rot. Bonds4

About N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine

N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine (PubChem CID 170738044) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine
PubChem CID170738044
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC NameN-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N(C)C3CC4(COC4)C3)C2)C1
InChIInChI=1S/C19H25F3N4O3S/c1-12-15(7-23-16(24-12)19(20,21)22)30(27,28)26-8-17(9-26)3-13(4-17)25(2)14-5-18(6-14)10-29-11-18/h7,13-14H,3-6,8-11H2,1-2H3
InChIKeyVYNUKYMNWROTJF-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine (CID 170738044) is N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CC2(CC(N(C)C3CC4(COC4)C3)C2)C1.
What is the InChIKey of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is VYNUKYMNWROTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3S/c1-12-15(7-23-16(24-12)19(20,21)22)30(27,28)26-8-17(9-26)3-13(4-17)25(2)14-5-18(6-14)10-29-11-18/h7,13-14H,3-6,8-11H2,1-2H3.
What are the key properties of N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine?
N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 446.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(2-oxaspiro[3.3]heptan-6-yl)-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170738044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).