methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate

C19H26F3N3O3 — CID 7584220

IUPACmethyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-13(2)11-16(17(26)28-3)23-18(27)25-9-7-24(8-10-25)15-6-4-5-14(12-15)19(20,21)22/h4-6,12-13,16H,7-11H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyYENIVMRLAMCXSE-INIZCTEOSA-N
MW401.43 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate (PubChem CID 7584220) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
PubChem CID7584220
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Namemethyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-13(2)11-16(17(26)28-3)23-18(27)25-9-7-24(8-10-25)15-6-4-5-14(12-15)19(20,21)22/h4-6,12-13,16H,7-11H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyYENIVMRLAMCXSE-INIZCTEOSA-N
XLogP3.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate (CID 7584220) is methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
The InChIKey is YENIVMRLAMCXSE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-13(2)11-16(17(26)28-3)23-18(27)25-9-7-24(8-10-25)15-6-4-5-14(12-15)19(20,21)22/h4-6,12-13,16H,7-11H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate has a molecular weight of 401.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate is sourced from PubChem (CID 7584220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).