pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C18H12ClF3N4O3 — CID 121433854

IUPACpyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESO=C(Nc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)Oc1cncnc1
InChIInChI=1S/C18H12ClF3N4O3/c19-12-3-1-11(2-4-12)15-5-13(6-25-16(15)28-9-18(20,21)22)26-17(27)29-14-7-23-10-24-8-14/h1-8,10H,9H2,(H,26,27)
InChIKeyKIBKDRQABURNKO-UHFFFAOYSA-N
MW424.77 g/mol
LogP4.74
Rot. Bonds5

About pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 121433854) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID121433854
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Namepyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESO=C(Nc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)Oc1cncnc1
InChIInChI=1S/C18H12ClF3N4O3/c19-12-3-1-11(2-4-12)15-5-13(6-25-16(15)28-9-18(20,21)22)26-17(27)29-14-7-23-10-24-8-14/h1-8,10H,9H2,(H,26,27)
InChIKeyKIBKDRQABURNKO-UHFFFAOYSA-N
XLogP4.74
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-oxazol-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433829
5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 67280524
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
CID 149147838
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 56961283
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-methylfuran-2-carboxamide
CID 56961282
(2E)-N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methoxyiminopropanamide
CID 56961894
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methylpyridine-3-carboxamide
CID 56961607
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
CID 149327782
5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 11952383
N-[5-(3-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2-thiazole-5-carboxamide
CID 56961779
5-(4-chlorophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 67971298
N-[5-(4-ethylphenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazine-3-carboxamide
CID 56951327

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 121433854) is pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is O=C(Nc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)Oc1cncnc1.
What is the InChIKey of pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is KIBKDRQABURNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c19-12-3-1-11(2-4-12)15-5-13(6-25-16(15)28-9-18(20,21)22)26-17(27)29-14-7-23-10-24-8-14/h1-8,10H,9H2,(H,26,27).
What are the key properties of pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 424.77 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 121433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).