N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C18H19F3N4OS — CID 146081493

IUPACN-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(c1cnc(C(F)(F)F)nc1)N(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C18H19F3N4OS/c19-18(20,21)16-23-8-13(9-24-16)15(26)25(10-12-1-6-27-11-12)14-7-17(14)2-4-22-5-3-17/h1,6,8-9,11,14,22H,2-5,7,10H2
InChIKeyIFKXETNSJCTIPI-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.34
Rot. Bonds4

About N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 146081493) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID146081493
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC NameN-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(c1cnc(C(F)(F)F)nc1)N(Cc1ccsc1)C1CC12CCNCC2
InChIInChI=1S/C18H19F3N4OS/c19-18(20,21)16-23-8-13(9-24-16)15(26)25(10-12-1-6-27-11-12)14-7-17(14)2-4-22-5-3-17/h1,6,8-9,11,14,22H,2-5,7,10H2
InChIKeyIFKXETNSJCTIPI-UHFFFAOYSA-N
XLogP3.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 146081493) is N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(c1cnc(C(F)(F)F)nc1)N(Cc1ccsc1)C1CC12CCNCC2.
What is the InChIKey of N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is IFKXETNSJCTIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c19-18(20,21)16-23-8-13(9-24-16)15(26)25(10-12-1-6-27-11-12)14-7-17(14)2-4-22-5-3-17/h1,6,8-9,11,14,22H,2-5,7,10H2.
What are the key properties of N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-azaspiro[2.5]octan-2-yl)-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 146081493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).