(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C19H19F3N2O6S — CID 66918588

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C19H19F3N2O6S/c1-30-14-6-10(31(28,29)12-5-3-2-4-11(12)19(20,21)22)7-18(14,16(26)27)13-8-17(13,9-23)15(24)25/h2-5,10,13-14H,6-8H2,1H3,(H2,24,25)(H,26,27)/t10-,13?,14+,17?,18+/m0/s1
InChIKeyAPRUMXGGMMZVCC-LNKCPGHYSA-N
MW460.43 g/mol
LogP1.74
Rot. Bonds6

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918588) has the molecular formula C19H19F3N2O6S and a molecular weight of 460.43 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918588
Molecular FormulaC19H19F3N2O6S
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C19H19F3N2O6S/c1-30-14-6-10(31(28,29)12-5-3-2-4-11(12)19(20,21)22)7-18(14,16(26)27)13-8-17(13,9-23)15(24)25/h2-5,10,13-14H,6-8H2,1H3,(H2,24,25)(H,26,27)/t10-,13?,14+,17?,18+/m0/s1
InChIKeyAPRUMXGGMMZVCC-LNKCPGHYSA-N
XLogP1.74
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918588) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is APRUMXGGMMZVCC-LNKCPGHYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S/c1-30-14-6-10(31(28,29)12-5-3-2-4-11(12)19(20,21)22)7-18(14,16(26)27)13-8-17(13,9-23)15(24)25/h2-5,10,13-14H,6-8H2,1H3,(H2,24,25)(H,26,27)/t10-,13?,14+,17?,18+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 460.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).