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

C27H23F3N2O4 — CID 24768262

IUPACtrans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)22-6-1-2-7-23(22)32-26(36)31-19-14-12-17(13-15-19)16-8-10-18(11-9-16)24(33)20-4-3-5-21(20)25(34)35/h1-2,6-15,20-21H,3-5H2,(H,34,35)(H2,31,32,36)/t20-,21-/m1/s1
InChIKeyPMXGIZSRXMYXOR-NHCUHLMSSA-N
MW496.49 g/mol
LogP6.70
Rot. Bonds6

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

trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768262) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768262
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)22-6-1-2-7-23(22)32-26(36)31-19-14-12-17(13-15-19)16-8-10-18(11-9-16)24(33)20-4-3-5-21(20)25(34)35/h1-2,6-15,20-21H,3-5H2,(H,34,35)(H2,31,32,36)/t20-,21-/m1/s1
InChIKeyPMXGIZSRXMYXOR-NHCUHLMSSA-N
XLogP6.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.70
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-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768262) is trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is PMXGIZSRXMYXOR-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c28-27(29,30)22-6-1-2-7-23(22)32-26(36)31-19-14-12-17(13-15-19)16-8-10-18(11-9-16)24(33)20-4-3-5-21(20)25(34)35/h1-2,6-15,20-21H,3-5H2,(H,34,35)(H2,31,32,36)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 6.70, 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-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).