methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate

C18H30F3N3O4 — CID 146429203

IUPACmethyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)OC)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F3N3O4/c1-11(2)15(16(26)22-3)23-14(25)6-5-8-24-9-7-12(17(27)28-4)10-13(24)18(19,20)21/h11-13,15H,5-10H2,1-4H3,(H,22,26)(H,23,25)/t12?,13?,15-/m0/s1
InChIKeyNMHKGVAYGJZIKI-PIMMBPRGSA-N
MW409.45 g/mol
LogP1.47
Rot. Bonds8

About methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate

methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 146429203) has the molecular formula C18H30F3N3O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID146429203
Molecular FormulaC18H30F3N3O4
Molecular Weight409.45 g/mol
Exact Mass409.22
IUPAC Namemethyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)OC)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C18H30F3N3O4/c1-11(2)15(16(26)22-3)23-14(25)6-5-8-24-9-7-12(17(27)28-4)10-13(24)18(19,20)21/h11-13,15H,5-10H2,1-4H3,(H,22,26)(H,23,25)/t12?,13?,15-/m0/s1
InChIKeyNMHKGVAYGJZIKI-PIMMBPRGSA-N
XLogP1.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate with MolForge

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Related Compounds

N-trifluoroacetyl-l-isoleucyl-l-leucine methyl ester
CID 129749621
N-trifluoroacetyl-l-leucyl-l-isoleucine methyl ester
CID 129749624
Tfa-D-aIle-N(Me)Ala-N(Me)Leu-Leu-OMe
CID 59573768
1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 146429201
Dimethyl 2-(difluoromethyl)piperidine-1,4-dicarboxylate;methyl 2-(difluoromethyl)piperidine-4-carboxylate
CID 158049502
methyl (2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(trifluoromethyl)piperidine-2-carboxylate
CID 168976175
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoate
CID 21786267
Methyl 4-methyl-2-(piperidine-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 25157727
Methyl 1-[2-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 56013415
Ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
CID 60641219
Methyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
CID 60642424
Ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
CID 78787343

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate (CID 146429203) is methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate is CNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)OC)CC1C(F)(F)F)C(C)C.
What is the InChIKey of methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is NMHKGVAYGJZIKI-PIMMBPRGSA-N. The full InChI is InChI=1S/C18H30F3N3O4/c1-11(2)15(16(26)22-3)23-14(25)6-5-8-24-9-7-12(17(27)28-4)10-13(24)18(19,20)21/h11-13,15H,5-10H2,1-4H3,(H,22,26)(H,23,25)/t12?,13?,15-/m0/s1.
What are the key properties of methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 146429203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).