methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

C20H31F3N4O3 — CID 176690731

IUPACmethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
SMILES[H]/N=c1\cc(C(F)(F)F)c(CCN(C)C)cn1C(CC(C)C)C(=O)NCCC(=O)OC
InChIInChI=1S/C20H31F3N4O3/c1-13(2)10-16(19(29)25-8-6-18(28)30-5)27-12-14(7-9-26(3)4)15(11-17(27)24)20(21,22)23/h11-13,16,24H,6-10H2,1-5H3,(H,25,29)/b24-17+
InChIKeyPDPHHXCVGQZRDK-JJIBRWJFSA-N
MW432.49 g/mol
LogP2.36
Rot. Bonds10

About methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate

methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 176690731) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
PubChem CID176690731
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC Namemethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
SMILES[H]/N=c1\cc(C(F)(F)F)c(CCN(C)C)cn1C(CC(C)C)C(=O)NCCC(=O)OC
InChIInChI=1S/C20H31F3N4O3/c1-13(2)10-16(19(29)25-8-6-18(28)30-5)27-12-14(7-9-26(3)4)15(11-17(27)24)20(21,22)23/h11-13,16,24H,6-10H2,1-5H3,(H,25,29)/b24-17+
InChIKeyPDPHHXCVGQZRDK-JJIBRWJFSA-N
XLogP2.36
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate with MolForge

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Related Compounds

3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 175327079
methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-methylidene-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 176690573
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
lithium;(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid;methyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;sulfane;hydroxide;hydrate
CID 159274899
ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate
CID 174014186
(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781243
ethyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[8-(4-fluoro-2,6-dimethylphenyl)imidazo[1,2-a]pyridin-6-yl]propanoate
CID 176789434
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
CID 176789540
(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 158484905
ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate
CID 175326903
(3S)-3-[3-(1,1-difluoroethyl)-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164950541
3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-4-methyl-2,3-dioxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
CID 175919680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate (CID 176690731) is methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is [H]/N=c1\cc(C(F)(F)F)c(CCN(C)C)cn1C(CC(C)C)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is PDPHHXCVGQZRDK-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H31F3N4O3/c1-13(2)10-16(19(29)25-8-6-18(28)30-5)27-12-14(7-9-26(3)4)15(11-17(27)24)20(21,22)23/h11-13,16,24H,6-10H2,1-5H3,(H,25,29)/b24-17+.
What are the key properties of methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate?
methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 432.49 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-[2-(dimethylamino)ethyl]-2-imino-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 176690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).