trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C25H19ClF3NO6S — CID 69231028

IUPACtrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CN([C@]1(C(=O)O)C[C@H]1c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3NO6S/c26-19-8-4-15(5-9-19)16-6-10-20(11-7-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)17-2-1-3-18(12-17)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34)/t21-,24+/m0/s1
InChIKeyACDKFZATUOSGMP-XUZZJYLKSA-N
MW553.94 g/mol
LogP5.11
Rot. Bonds8

About trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 69231028) has the molecular formula C25H19ClF3NO6S and a molecular weight of 553.94 g/mol. Its IUPAC name is trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID69231028
Molecular FormulaC25H19ClF3NO6S
Molecular Weight553.94 g/mol
Exact Mass553.06
IUPAC Nametrans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CN([C@]1(C(=O)O)C[C@H]1c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3NO6S/c26-19-8-4-15(5-9-19)16-6-10-20(11-7-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)17-2-1-3-18(12-17)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34)/t21-,24+/m0/s1
InChIKeyACDKFZATUOSGMP-XUZZJYLKSA-N
XLogP5.11
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 69231028) is trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)CN([C@]1(C(=O)O)C[C@H]1c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ACDKFZATUOSGMP-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H19ClF3NO6S/c26-19-8-4-15(5-9-19)16-6-10-20(11-7-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)17-2-1-3-18(12-17)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34)/t21-,24+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 553.94 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).