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

C18H24F3N3O3 — CID 664742

IUPACmethyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(C)C
InChIInChI=1S/C18H24F3N3O3/c1-12(2)15(16(25)27-3)22-17(26)24-9-7-23(8-10-24)14-6-4-5-13(11-14)18(19,20)21/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyVONXTQXCOYFLTQ-HNNXBMFYSA-N
MW387.40 g/mol
LogP2.73
Rot. Bonds4

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

methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate (PubChem CID 664742) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate
PubChem CID664742
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Namemethyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(C)C
InChIInChI=1S/C18H24F3N3O3/c1-12(2)15(16(25)27-3)22-17(26)24-9-7-23(8-10-24)14-6-4-5-13(11-14)18(19,20)21/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyVONXTQXCOYFLTQ-HNNXBMFYSA-N
XLogP2.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
Acetyl trifluoromethylphenyl valylglycine, dl-
CID 10269877
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
1-(1-Propionylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 49783428
2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-alanine
CID 663760
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-leucine
CID 663892
(S)-2-(3-m-Tolyl-ureido)-propionic acid methyl ester
CID 942396
3-oxo-2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)-N-phenylpiperazine-1-carboxamide
CID 2969879
(S)-4-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 7584220

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate (CID 664742) is methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The InChIKey is VONXTQXCOYFLTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-12(2)15(16(25)27-3)22-17(26)24-9-7-23(8-10-24)14-6-4-5-13(11-14)18(19,20)21/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate has a molecular weight of 387.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 664742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).