N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

C19H20F6N6O2 — CID 167442915

IUPACN-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCN(CCc1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N6O2/c1-29(3-2-12-8-14(19(23,24)25)15(32)26-9-12)17(33)31-6-4-30(5-7-31)16-27-10-13(11-28-16)18(20,21)22/h8-11H,2-7H2,1H3,(H,26,32)
InChIKeyIJTQJYAVVRPJTD-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.62
Rot. Bonds4

About N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 167442915) has the molecular formula C19H20F6N6O2 and a molecular weight of 478.40 g/mol. Its IUPAC name is N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID167442915
Molecular FormulaC19H20F6N6O2
Molecular Weight478.40 g/mol
Exact Mass478.16
IUPAC NameN-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCN(CCc1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N6O2/c1-29(3-2-12-8-14(19(23,24)25)15(32)26-9-12)17(33)31-6-4-30(5-7-31)16-27-10-13(11-28-16)18(20,21)22/h8-11H,2-7H2,1H3,(H,26,32)
InChIKeyIJTQJYAVVRPJTD-UHFFFAOYSA-N
XLogP2.62
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 167442915) is N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is CN(CCc1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is IJTQJYAVVRPJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N6O2/c1-29(3-2-12-8-14(19(23,24)25)15(32)26-9-12)17(33)31-6-4-30(5-7-31)16-27-10-13(11-28-16)18(20,21)22/h8-11H,2-7H2,1H3,(H,26,32).
What are the key properties of N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 478.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 167442915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).