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

C21H23F3N4O3 — CID 139318495

IUPAC(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O3/c1-13-11-27(12-15-4-3-5-18(14(15)2)21(22,23)24)6-7-28(13)20(30)31-17-8-16(19(25)29)9-26-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3,(H2,25,29)/t13-/m1/s1
InChIKeyZVQVJIBFBAPJLI-CYBMUJFWSA-N
MW436.43 g/mol
LogP3.21
Rot. Bonds4

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

(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318495) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318495
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O3/c1-13-11-27(12-15-4-3-5-18(14(15)2)21(22,23)24)6-7-28(13)20(30)31-17-8-16(19(25)29)9-26-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3,(H2,25,29)/t13-/m1/s1
InChIKeyZVQVJIBFBAPJLI-CYBMUJFWSA-N
XLogP3.21
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.21
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)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 139318495) is (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)[C@H](C)C2)cccc1C(F)(F)F.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ZVQVJIBFBAPJLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-13-11-27(12-15-4-3-5-18(14(15)2)21(22,23)24)6-7-28(13)20(30)31-17-8-16(19(25)29)9-26-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3,(H2,25,29)/t13-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 3.21, 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-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).