1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C31H31F3N2O4 — CID 70793666

IUPAC1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)C1C=CC(CN2Cc3ccccc3C2=O)=CC1)C(F)(F)F
InChIInChI=1S/C31H31F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-11,15,19,22,26H,12-14,16-18H2,1H3,(H,35,37)(H,39,40)/t19-,22?,26+/m1/s1
InChIKeyHDRRCSHZBGNTIZ-WQYNLJDLSA-N
MW552.59 g/mol
LogP6.01
Rot. Bonds9

About 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 70793666) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID70793666
Molecular FormulaC31H31F3N2O4
Molecular Weight552.59 g/mol
Exact Mass552.22
IUPAC Name1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)C1C=CC(CN2Cc3ccccc3C2=O)=CC1)C(F)(F)F
InChIInChI=1S/C31H31F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-11,15,19,22,26H,12-14,16-18H2,1H3,(H,35,37)(H,39,40)/t19-,22?,26+/m1/s1
InChIKeyHDRRCSHZBGNTIZ-WQYNLJDLSA-N
XLogP6.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 70793666) is 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is C[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)C1C=CC(CN2Cc3ccccc3C2=O)=CC1)C(F)(F)F.
What is the InChIKey of 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HDRRCSHZBGNTIZ-WQYNLJDLSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-19(31(32,33)34)26(27(37)35-24-7-4-5-21(15-24)16-30(13-14-30)29(39)40)22-11-9-20(10-12-22)17-36-18-23-6-2-3-8-25(23)28(36)38/h2-11,15,19,22,26H,12-14,16-18H2,1H3,(H,35,37)(H,39,40)/t19-,22?,26+/m1/s1.
What are the key properties of 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70793666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).