trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H23FN2O4 — CID 54580057

IUPACtrans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1F
InChIInChI=1S/C26H23FN2O4/c27-22-15-18(13-14-23(22)29-26(33)28-19-5-2-1-3-6-19)16-9-11-17(12-10-16)24(30)20-7-4-8-21(20)25(31)32/h1-3,5-6,9-15,20-21H,4,7-8H2,(H,31,32)(H2,28,29,33)/t20-,21-/m1/s1
InChIKeyGJMNSZPUMOFCCG-NHCUHLMSSA-N
MW446.48 g/mol
LogP5.82
Rot. Bonds6

About trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 54580057) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID54580057
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Nametrans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1F
InChIInChI=1S/C26H23FN2O4/c27-22-15-18(13-14-23(22)29-26(33)28-19-5-2-1-3-6-19)16-9-11-17(12-10-16)24(30)20-7-4-8-21(20)25(31)32/h1-3,5-6,9-15,20-21H,4,7-8H2,(H,31,32)(H2,28,29,33)/t20-,21-/m1/s1
InChIKeyGJMNSZPUMOFCCG-NHCUHLMSSA-N
XLogP5.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 54580057) is trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1F.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is GJMNSZPUMOFCCG-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-22-15-18(13-14-23(22)29-26(33)28-19-5-2-1-3-6-19)16-9-11-17(12-10-16)24(30)20-7-4-8-21(20)25(31)32/h1-3,5-6,9-15,20-21H,4,7-8H2,(H,31,32)(H2,28,29,33)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[3-fluoro-4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).