N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide

C18H18ClF3N4O3 — CID 158520269

IUPACN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide
SMILESCCC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C18H18ClF3N4O3/c1-3-13(27)5-12-6-15(25-9-24-12)16(28)26-10(2)11-4-14(19)17(23-7-11)29-8-18(20,21)22/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,26,28)
InChIKeyHMDBDMSNQMYPNG-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.48
Rot. Bonds8

About N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide

N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide (PubChem CID 158520269) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide
PubChem CID158520269
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC NameN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide
SMILESCCC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C18H18ClF3N4O3/c1-3-13(27)5-12-6-15(25-9-24-12)16(28)26-10(2)11-4-14(19)17(23-7-11)29-8-18(20,21)22/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,26,28)
InChIKeyHMDBDMSNQMYPNG-UHFFFAOYSA-N
XLogP3.48
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide (CID 158520269) is N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide is CCC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)ncn1.
What is the InChIKey of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide?
The InChIKey is HMDBDMSNQMYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-3-13(27)5-12-6-15(25-9-24-12)16(28)26-10(2)11-4-14(19)17(23-7-11)29-8-18(20,21)22/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,26,28).
What are the key properties of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide?
N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-6-(2-oxobutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 158520269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).