(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H23F3N4O3 — CID 99782492

IUPAC(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCNC(=O)[C@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O3/c1-3-18(30)27-14-9-8-13(2)17(12-14)28-21(32)29-11-10-26-20(31)19(29)15-6-4-5-7-16(15)22(23,24)25/h4-9,12,19H,3,10-11H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t19-/m1/s1
InChIKeyQMDANHBWLWRYRU-LJQANCHMSA-N
MW448.45 g/mol
LogP4.07
Rot. Bonds4

About (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 99782492) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID99782492
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCNC(=O)[C@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O3/c1-3-18(30)27-14-9-8-13(2)17(12-14)28-21(32)29-11-10-26-20(31)19(29)15-6-4-5-7-16(15)22(23,24)25/h4-9,12,19H,3,10-11H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t19-/m1/s1
InChIKeyQMDANHBWLWRYRU-LJQANCHMSA-N
XLogP4.07
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 99782492) is (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCC(=O)Nc1ccc(C)c(NC(=O)N2CCNC(=O)[C@H]2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QMDANHBWLWRYRU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-3-18(30)27-14-9-8-13(2)17(12-14)28-21(32)29-11-10-26-20(31)19(29)15-6-4-5-7-16(15)22(23,24)25/h4-9,12,19H,3,10-11H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
(2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-methyl-5-(propanoylamino)phenyl]-3-oxo-2-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 99782492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).