trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H23F2NO4 — CID 11983453

IUPACtrans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H23F2NO4/c28-20-12-16(13-21(29)15-20)14-25(31)30-22-10-8-18(9-11-22)17-4-6-19(7-5-17)26(32)23-2-1-3-24(23)27(33)34/h4-13,15,23-24H,1-3,14H2,(H,30,31)(H,33,34)/t23-,24-/m1/s1
InChIKeyGCKRWFDRVFSCIN-DNQXCXABSA-N
MW463.48 g/mol
LogP5.50
Rot. Bonds7

About trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11983453) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11983453
Molecular FormulaC27H23F2NO4
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Cc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H23F2NO4/c28-20-12-16(13-21(29)15-20)14-25(31)30-22-10-8-18(9-11-22)17-4-6-19(7-5-17)26(32)23-2-1-3-24(23)27(33)34/h4-13,15,23-24H,1-3,14H2,(H,30,31)(H,33,34)/t23-,24-/m1/s1
InChIKeyGCKRWFDRVFSCIN-DNQXCXABSA-N
XLogP5.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11983453) is trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Cc1cc(F)cc(F)c1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is GCKRWFDRVFSCIN-DNQXCXABSA-N. The full InChI is InChI=1S/C27H23F2NO4/c28-20-12-16(13-21(29)15-20)14-25(31)30-22-10-8-18(9-11-22)17-4-6-19(7-5-17)26(32)23-2-1-3-24(23)27(33)34/h4-13,15,23-24H,1-3,14H2,(H,30,31)(H,33,34)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 463.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[[2-(3,5-difluorophenyl)acetyl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11983453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).