2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H15F3N4O2S — CID 137129875

IUPAC2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)11-2-6-25(7-3-11)17(27)10-1-5-22-13(9-10)15-23-12-4-8-28-14(12)16(26)24-15/h1,4-5,8-9,11H,2-3,6-7H2,(H,23,24,26)
InChIKeyMSDAMIKVJYQXEZ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.46
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137129875) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137129875
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)11-2-6-25(7-3-11)17(27)10-1-5-22-13(9-10)15-23-12-4-8-28-14(12)16(26)24-15/h1,4-5,8-9,11H,2-3,6-7H2,(H,23,24,26)
InChIKeyMSDAMIKVJYQXEZ-UHFFFAOYSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137129875) is 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccnc(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MSDAMIKVJYQXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)11-2-6-25(7-3-11)17(27)10-1-5-22-13(9-10)15-23-12-4-8-28-14(12)16(26)24-15/h1,4-5,8-9,11H,2-3,6-7H2,(H,23,24,26).
What are the key properties of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 408.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137129875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).