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

C17H28F3N3O4 — CID 146429201

IUPAC1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)O)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C17H28F3N3O4/c1-10(2)14(15(25)21-3)22-13(24)5-4-7-23-8-6-11(16(26)27)9-12(23)17(18,19)20/h10-12,14H,4-9H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t11?,12?,14-/m0/s1
InChIKeyXBTILTTUGWTUQO-YIZWMMSDSA-N
MW395.42 g/mol
LogP1.38
Rot. Bonds8

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

1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 146429201) has the molecular formula C17H28F3N3O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID146429201
Molecular FormulaC17H28F3N3O4
Molecular Weight395.42 g/mol
Exact Mass395.20
IUPAC Name1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)O)CC1C(F)(F)F)C(C)C
InChIInChI=1S/C17H28F3N3O4/c1-10(2)14(15(25)21-3)22-13(24)5-4-7-23-8-6-11(16(26)27)9-12(23)17(18,19)20/h10-12,14H,4-9H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t11?,12?,14-/m0/s1
InChIKeyXBTILTTUGWTUQO-YIZWMMSDSA-N
XLogP1.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (CID 146429201) is 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid is CNC(=O)[C@@H](NC(=O)CCCN1CCC(C(=O)O)CC1C(F)(F)F)C(C)C.
What is the InChIKey of 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is XBTILTTUGWTUQO-YIZWMMSDSA-N. The full InChI is InChI=1S/C17H28F3N3O4/c1-10(2)14(15(25)21-3)22-13(24)5-4-7-23-8-6-11(16(26)27)9-12(23)17(18,19)20/h10-12,14H,4-9H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t11?,12?,14-/m0/s1.
What are the key properties of 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 146429201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).