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

C20H21F3N4O3 — CID 139318719

IUPAC(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C20H21F3N4O3/c1-13-11-26(12-14-3-2-4-16(7-14)20(21,22)23)5-6-27(13)19(29)30-17-8-15(18(24)28)9-25-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,24,28)/t13-/m1/s1
InChIKeyVSSLWXDZHLJIIW-CYBMUJFWSA-N
MW422.41 g/mol
LogP2.90
Rot. Bonds4

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

(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318719) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318719
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C20H21F3N4O3/c1-13-11-26(12-14-3-2-4-16(7-14)20(21,22)23)5-6-27(13)19(29)30-17-8-15(18(24)28)9-25-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,24,28)/t13-/m1/s1
InChIKeyVSSLWXDZHLJIIW-CYBMUJFWSA-N
XLogP2.90
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.90
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-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 139318719) is (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is C[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VSSLWXDZHLJIIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13-11-26(12-14-3-2-4-16(7-14)20(21,22)23)5-6-27(13)19(29)30-17-8-15(18(24)28)9-25-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,24,28)/t13-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 2.90, 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-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).