(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C20H20ClF3N4O3 — CID 135320894

IUPAC(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2Cl)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C20H20ClF3N4O3/c1-12-10-27(11-13-3-2-4-16(17(13)21)20(22,23)24)5-6-28(12)19(30)31-15-7-14(18(25)29)8-26-9-15/h2-4,7-9,12H,5-6,10-11H2,1H3,(H2,25,29)/t12-/m1/s1
InChIKeyUYZFFEUMIQHZON-GFCCVEGCSA-N
MW456.85 g/mol
LogP3.56
Rot. Bonds4

About (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 135320894) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID135320894
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2Cl)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C20H20ClF3N4O3/c1-12-10-27(11-13-3-2-4-16(17(13)21)20(22,23)24)5-6-28(12)19(30)31-15-7-14(18(25)29)8-26-9-15/h2-4,7-9,12H,5-6,10-11H2,1H3,(H2,25,29)/t12-/m1/s1
InChIKeyUYZFFEUMIQHZON-GFCCVEGCSA-N
XLogP3.56
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 135320894) is (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2Cl)CCN1C(=O)Oc1cncc(C(N)=O)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is UYZFFEUMIQHZON-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-12-10-27(11-13-3-2-4-16(17(13)21)20(22,23)24)5-6-28(12)19(30)31-15-7-14(18(25)29)8-26-9-15/h2-4,7-9,12H,5-6,10-11H2,1H3,(H2,25,29)/t12-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 456.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) (2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135320894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).