(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid

C21H23F5N2O4 — CID 170324114

IUPAC(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
SMILESC[C@@H](NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C21H23F5N2O4/c1-9(12(7-15(30)31)21(24,25)26)27-14(29)8-28-18-13(22)6-11(10-4-5-10)17(23)16(18)20(2,3)19(28)32/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t9-,12-/m1/s1
InChIKeyZMIUARYFZPFGCK-BXKDBHETSA-N
MW462.42 g/mol
LogP3.62
Rot. Bonds7

About (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid

(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid (PubChem CID 170324114) has the molecular formula C21H23F5N2O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
PubChem CID170324114
Molecular FormulaC21H23F5N2O4
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Name(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid
SMILESC[C@@H](NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C21H23F5N2O4/c1-9(12(7-15(30)31)21(24,25)26)27-14(29)8-28-18-13(22)6-11(10-4-5-10)17(23)16(18)20(2,3)19(28)32/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t9-,12-/m1/s1
InChIKeyZMIUARYFZPFGCK-BXKDBHETSA-N
XLogP3.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid (CID 170324114) is (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid is C[C@@H](NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21)[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid?
The InChIKey is ZMIUARYFZPFGCK-BXKDBHETSA-N. The full InChI is InChI=1S/C21H23F5N2O4/c1-9(12(7-15(30)31)21(24,25)26)27-14(29)8-28-18-13(22)6-11(10-4-5-10)17(23)16(18)20(2,3)19(28)32/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,27,29)(H,30,31)/t9-,12-/m1/s1.
What are the key properties of (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid?
(3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid has a molecular weight of 462.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-(5-cyclopropyl-4,7-difluoro-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 170324114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).