(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C20H21F3N4O4 — CID 135320737

IUPAC(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)cccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N4O4/c1-13-14(3-2-4-17(13)31-20(21,22)23)12-26-5-7-27(8-6-26)19(29)30-16-9-15(18(24)28)10-25-11-16/h2-4,9-11H,5-8,12H2,1H3,(H2,24,28)
InChIKeyCDPKBIWQBJPHTJ-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.70
Rot. Bonds5

About (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320737) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320737
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)cccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N4O4/c1-13-14(3-2-4-17(13)31-20(21,22)23)12-26-5-7-27(8-6-26)19(29)30-16-9-15(18(24)28)10-25-11-16/h2-4,9-11H,5-8,12H2,1H3,(H2,24,28)
InChIKeyCDPKBIWQBJPHTJ-UHFFFAOYSA-N
XLogP2.70
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 135320737) is (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)cccc1OC(F)(F)F.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CDPKBIWQBJPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-13-14(3-2-4-17(13)31-20(21,22)23)12-26-5-7-27(8-6-26)19(29)30-16-9-15(18(24)28)10-25-11-16/h2-4,9-11H,5-8,12H2,1H3,(H2,24,28).
What are the key properties of (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 4-[[2-methyl-3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).