trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H23FN2O4 — CID 11547070

IUPACtrans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc2oc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3F)nc2c1
InChIInChI=1S/C27H23FN2O4/c1-15-5-12-24-23(13-15)30-27(34-24)29-22-11-10-18(14-21(22)28)16-6-8-17(9-7-16)25(31)19-3-2-4-20(19)26(32)33/h5-14,19-20H,2-4H2,1H3,(H,29,30)(H,32,33)/t19-,20-/m1/s1
InChIKeyQYDOTGJGEKMXCV-WOJBJXKFSA-N
MW458.49 g/mol
LogP6.37
Rot. Bonds6

About trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11547070) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11547070
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Nametrans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc2oc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3F)nc2c1
InChIInChI=1S/C27H23FN2O4/c1-15-5-12-24-23(13-15)30-27(34-24)29-22-11-10-18(14-21(22)28)16-6-8-17(9-7-16)25(31)19-3-2-4-20(19)26(32)33/h5-14,19-20H,2-4H2,1H3,(H,29,30)(H,32,33)/t19-,20-/m1/s1
InChIKeyQYDOTGJGEKMXCV-WOJBJXKFSA-N
XLogP6.37
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-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 trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11547070) is trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is Cc1ccc2oc(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3F)nc2c1.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is QYDOTGJGEKMXCV-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-15-5-12-24-23(13-15)30-27(34-24)29-22-11-10-18(14-21(22)28)16-6-8-17(9-7-16)25(31)19-3-2-4-20(19)26(32)33/h5-14,19-20H,2-4H2,1H3,(H,29,30)(H,32,33)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[3-fluoro-4-[(5-methyl-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11547070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).