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

C27H23N3O4 — CID 24768269

IUPACtrans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H23N3O4/c28-16-17-4-12-21(13-5-17)29-27(34)30-22-14-10-19(11-15-22)18-6-8-20(9-7-18)25(31)23-2-1-3-24(23)26(32)33/h4-15,23-24H,1-3H2,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyFIXXEIAIMXXMQZ-DNQXCXABSA-N
MW453.50 g/mol
LogP5.55
Rot. Bonds6

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

trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768269) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768269
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H23N3O4/c28-16-17-4-12-21(13-5-17)29-27(34)30-22-14-10-19(11-15-22)18-6-8-20(9-7-18)25(31)23-2-1-3-24(23)26(32)33/h4-15,23-24H,1-3H2,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
InChIKeyFIXXEIAIMXXMQZ-DNQXCXABSA-N
XLogP5.55
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768269) is trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is N#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is FIXXEIAIMXXMQZ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H23N3O4/c28-16-17-4-12-21(13-5-17)29-27(34)30-22-14-10-19(11-15-22)18-6-8-20(9-7-18)25(31)23-2-1-3-24(23)26(32)33/h4-15,23-24H,1-3H2,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).