trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H23FN2O4 — CID 11857974

IUPACtrans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H23FN2O4/c27-19-10-14-21(15-11-19)29-26(33)28-20-12-8-17(9-13-20)16-4-6-18(7-5-16)24(30)22-2-1-3-23(22)25(31)32/h4-15,22-23H,1-3H2,(H,31,32)(H2,28,29,33)/t22-,23-/m1/s1
InChIKeyWBERFHXTWFEOME-DHIUTWEWSA-N
MW446.48 g/mol
LogP5.82
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11857974) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11857974
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H23FN2O4/c27-19-10-14-21(15-11-19)29-26(33)28-20-12-8-17(9-13-20)16-4-6-18(7-5-16)24(30)22-2-1-3-23(22)25(31)32/h4-15,22-23H,1-3H2,(H,31,32)(H2,28,29,33)/t22-,23-/m1/s1
InChIKeyWBERFHXTWFEOME-DHIUTWEWSA-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-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11857974) is trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(F)cc1)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-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is WBERFHXTWFEOME-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-19-10-14-21(15-11-19)29-26(33)28-20-12-8-17(9-13-20)16-4-6-18(7-5-16)24(30)22-2-1-3-23(22)25(31)32/h4-15,22-23H,1-3H2,(H,31,32)(H2,28,29,33)/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(4-fluorophenyl)carbamoylamino]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-[4-[(4-fluorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).