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

C22H21F3N4O3 — CID 142430058

IUPAC(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC#C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2C)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C22H21F3N4O3/c1-3-17-13-28(12-15-5-4-6-19(14(15)2)22(23,24)25)7-8-29(17)21(31)32-18-9-16(20(26)30)10-27-11-18/h1,4-6,9-11,17H,7-8,12-13H2,2H3,(H2,26,30)/t17-/m1/s1
InChIKeyZQEAZPONBBQKOM-QGZVFWFLSA-N
MW446.43 g/mol
LogP2.83
Rot. Bonds4

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

(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 142430058) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID142430058
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC#C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2C)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C22H21F3N4O3/c1-3-17-13-28(12-15-5-4-6-19(14(15)2)22(23,24)25)7-8-29(17)21(31)32-18-9-16(20(26)30)10-27-11-18/h1,4-6,9-11,17H,7-8,12-13H2,2H3,(H2,26,30)/t17-/m1/s1
InChIKeyZQEAZPONBBQKOM-QGZVFWFLSA-N
XLogP2.83
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 142430058) is (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is C#C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2C)CCN1C(=O)Oc1cncc(C(N)=O)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ZQEAZPONBBQKOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-3-17-13-28(12-15-5-4-6-19(14(15)2)22(23,24)25)7-8-29(17)21(31)32-18-9-16(20(26)30)10-27-11-18/h1,4-6,9-11,17H,7-8,12-13H2,2H3,(H2,26,30)/t17-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 2.83, 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)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142430058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).