1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C31H28F4N2O4 — CID 123319574

IUPAC1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C31H28F4N2O4/c1-18(31(33,34)35)26(27(38)36-22-5-2-4-20(14-22)15-30(12-13-30)29(40)41)21-10-8-19(9-11-21)16-37-17-24-23(28(37)39)6-3-7-25(24)32/h2-11,14,17-18,26,39H,12-13,15-16H2,1H3,(H,36,38)(H,40,41)/t18-,26+/m0/s1
InChIKeyHYPBUMXDLXUHKI-HFJWLAOPSA-N
MW568.57 g/mol
LogP6.86
Rot. Bonds9

About 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 123319574) has the molecular formula C31H28F4N2O4 and a molecular weight of 568.57 g/mol. Its IUPAC name is 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID123319574
Molecular FormulaC31H28F4N2O4
Molecular Weight568.57 g/mol
Exact Mass568.20
IUPAC Name1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C31H28F4N2O4/c1-18(31(33,34)35)26(27(38)36-22-5-2-4-20(14-22)15-30(12-13-30)29(40)41)21-10-8-19(9-11-21)16-37-17-24-23(28(37)39)6-3-7-25(24)32/h2-11,14,17-18,26,39H,12-13,15-16H2,1H3,(H,36,38)(H,40,41)/t18-,26+/m0/s1
InChIKeyHYPBUMXDLXUHKI-HFJWLAOPSA-N
XLogP6.86
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 123319574) is 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is C[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HYPBUMXDLXUHKI-HFJWLAOPSA-N. The full InChI is InChI=1S/C31H28F4N2O4/c1-18(31(33,34)35)26(27(38)36-22-5-2-4-20(14-22)15-30(12-13-30)29(40)41)21-10-8-19(9-11-21)16-37-17-24-23(28(37)39)6-3-7-25(24)32/h2-11,14,17-18,26,39H,12-13,15-16H2,1H3,(H,36,38)(H,40,41)/t18-,26+/m0/s1.
What are the key properties of 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 568.57 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123319574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).