3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide

C25H40F3N5O5 — CID 170632077

IUPAC3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.Cn1cccc(CC(NC=O)C(N)=O)c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H25NO.C10H13N3O3.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-13-4-2-3-7(10(13)16)5-8(9(11)15)12-6-14;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2-4,6,8H,5H2,1H3,(H2,11,15)(H,12,14);(H2,6,7)
InChIKeyHXICZTNKUXVKPX-UHFFFAOYSA-N
MW547.62 g/mol
LogP1.49
Rot. Bonds6

About 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide (PubChem CID 170632077) has the molecular formula C25H40F3N5O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide
PubChem CID170632077
Molecular FormulaC25H40F3N5O5
Molecular Weight547.62 g/mol
Exact Mass547.30
IUPAC Name3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide
SMILESCC1CN(C(=O)CC(C)(C)C)CC1(C)C.Cn1cccc(CC(NC=O)C(N)=O)c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H25NO.C10H13N3O3.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-13-4-2-3-7(10(13)16)5-8(9(11)15)12-6-14;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2-4,6,8H,5H2,1H3,(H2,11,15)(H,12,14);(H2,6,7)
InChIKeyHXICZTNKUXVKPX-UHFFFAOYSA-N
XLogP1.49
TPSA157.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-amino-N-methyl-1-{[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}pyrrolidine-2-carboxamide
CID 56701389
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 168857370
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide
CID 168857383
2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]pentanamide
CID 169748324
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169749075
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170060477
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[4-(methylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170060480
(4Z,6E)-2,2-difluoro-N-[2-[(E)-[1-(1-formamido-1-oxopentan-2-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-3-methylidene-7-piperidin-1-ylhepta-4,6-dienamide
CID 170312020
N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 170312535
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide
CID 170631860
acetylene;(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde;2-(methylamino)-3-(2-oxo-1H-pyridin-3-yl)propanenitrile;2,2,2-trifluoroacetamide
CID 170632067
(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632091

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide?
The IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide (CID 170632077) is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide?
The canonical SMILES for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide is CC1CN(C(=O)CC(C)(C)C)CC1(C)C.Cn1cccc(CC(NC=O)C(N)=O)c1=O.NC(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide?
The InChIKey is HXICZTNKUXVKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C10H13N3O3.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-13-4-2-3-7(10(13)16)5-8(9(11)15)12-6-14;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2-4,6,8H,5H2,1H3,(H2,11,15)(H,12,14);(H2,6,7).
What are the key properties of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide?
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide has a molecular weight of 547.62 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(1-methyl-2-oxo-3-pyridinyl)propanamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).