trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C27H22F4N2O4 — CID 24768266

IUPACtrans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(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)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H22F4N2O4/c28-22-13-10-18(27(29,30)31)14-23(22)33-26(37)32-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,32,33,37)/t20-,21-/m1/s1
InChIKeyWOHJKWLVYWTJDJ-NHCUHLMSSA-N
MW514.48 g/mol
LogP6.84
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768266) has the molecular formula C27H22F4N2O4 and a molecular weight of 514.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768266
Molecular FormulaC27H22F4N2O4
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Nametrans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(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)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H22F4N2O4/c28-22-13-10-18(27(29,30)31)14-23(22)33-26(37)32-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,32,33,37)/t20-,21-/m1/s1
InChIKeyWOHJKWLVYWTJDJ-NHCUHLMSSA-N
XLogP6.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 56.84
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-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768266) is trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(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)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is WOHJKWLVYWTJDJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H22F4N2O4/c28-22-13-10-18(27(29,30)31)14-23(22)33-26(37)32-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(34)20-2-1-3-21(20)25(35)36/h4-14,20-21H,1-3H2,(H,35,36)(H2,32,33,37)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 514.48 g/mol, XLogP of 6.84, 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-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).