2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C29H28F3NO5 — CID 66607591

IUPAC2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1OC
InChIInChI=1S/C29H28F3NO5/c1-17(34)33(28-23-7-5-4-6-19(23)15-26(28)38-3)16-20-14-21(29(30,31)32)9-10-22(20)24-12-18(13-27(35)36)8-11-25(24)37-2/h4-12,14,26,28H,13,15-16H2,1-3H3,(H,35,36)/t26-,28+/m0/s1
InChIKeyFHGZUPFCPUSZLD-XTEPFMGCSA-N
MW527.54 g/mol
LogP5.67
Rot. Bonds8

About 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66607591) has the molecular formula C29H28F3NO5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66607591
Molecular FormulaC29H28F3NO5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC Name2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1OC
InChIInChI=1S/C29H28F3NO5/c1-17(34)33(28-23-7-5-4-6-19(23)15-26(28)38-3)16-20-14-21(29(30,31)32)9-10-22(20)24-12-18(13-27(35)36)8-11-25(24)37-2/h4-12,14,26,28H,13,15-16H2,1-3H3,(H,35,36)/t26-,28+/m0/s1
InChIKeyFHGZUPFCPUSZLD-XTEPFMGCSA-N
XLogP5.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic 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 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66607591) is 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C(C)=O)[C@@H]1c2ccccc2C[C@@H]1OC.
What is the InChIKey of 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is FHGZUPFCPUSZLD-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H28F3NO5/c1-17(34)33(28-23-7-5-4-6-19(23)15-26(28)38-3)16-20-14-21(29(30,31)32)9-10-22(20)24-12-18(13-27(35)36)8-11-25(24)37-2/h4-12,14,26,28H,13,15-16H2,1-3H3,(H,35,36)/t26-,28+/m0/s1.
What are the key properties of 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 527.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66607591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).