(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid

C17H16F6N2O4 — CID 170324319

IUPAC(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NC[C@@H](F)CC(=O)O)c2c(F)cc(C(F)(F)F)c(F)c21
InChIInChI=1S/C17H16F6N2O4/c1-16(2)12-13(20)8(17(21,22)23)4-9(19)14(12)25(15(16)29)6-10(26)24-5-7(18)3-11(27)28/h4,7H,3,5-6H2,1-2H3,(H,24,26)(H,27,28)/t7-/m0/s1
InChIKeyQQAMVNZBZGUVIQ-ZETCQYMHSA-N
MW426.31 g/mol
LogP2.54
Rot. Bonds6

About (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid

(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid (PubChem CID 170324319) has the molecular formula C17H16F6N2O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid
PubChem CID170324319
Molecular FormulaC17H16F6N2O4
Molecular Weight426.31 g/mol
Exact Mass426.10
IUPAC Name(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NC[C@@H](F)CC(=O)O)c2c(F)cc(C(F)(F)F)c(F)c21
InChIInChI=1S/C17H16F6N2O4/c1-16(2)12-13(20)8(17(21,22)23)4-9(19)14(12)25(15(16)29)6-10(26)24-5-7(18)3-11(27)28/h4,7H,3,5-6H2,1-2H3,(H,24,26)(H,27,28)/t7-/m0/s1
InChIKeyQQAMVNZBZGUVIQ-ZETCQYMHSA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid with MolForge

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Related Compounds

(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
CID 170324114
tert-butyl 2-(5-bromo-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetate
CID 170324329
2-(5-cyclopropyl-7-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-N-(4,4-dihydroxybutyl)acetamide
CID 170376503
(3S)-4-cyclopropyl-4-[[2-(5-cyclopropyl-4-fluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 170324192
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-[2-(4-fluorophenyl)propyl]acetamide
CID 110279612
3-[[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoic acid
CID 125419103
4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid
CID 170324091
3-[[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]pentanoic acid
CID 81066774
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031584
2-[6-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118848517
2-[[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188440
2-[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2711003

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid?
The IUPAC name of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid (CID 170324319) is (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid.
What is the SMILES notation for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid?
The canonical SMILES for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid is CC1(C)C(=O)N(CC(=O)NC[C@@H](F)CC(=O)O)c2c(F)cc(C(F)(F)F)c(F)c21.
What is the InChIKey of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid?
The InChIKey is QQAMVNZBZGUVIQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H16F6N2O4/c1-16(2)12-13(20)8(17(21,22)23)4-9(19)14(12)25(15(16)29)6-10(26)24-5-7(18)3-11(27)28/h4,7H,3,5-6H2,1-2H3,(H,24,26)(H,27,28)/t7-/m0/s1.
What are the key properties of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid?
(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid has a molecular weight of 426.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-fluorobutanoic acid is sourced from PubChem (CID 170324319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).