(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C22H18ClF4N3O3S — CID 46944820

IUPAC(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H18ClF4N3O3S/c23-16-9-13(5-6-17(16)24)30-11-14(10-18(30)20(31)29-21(12-28)7-8-21)34(32,33)19-4-2-1-3-15(19)22(25,26)27/h1-6,9,14,18H,7-8,10-11H2,(H,29,31)/t14-,18+/m0/s1
InChIKeyXTOCKLMEWOHIFG-KBXCAEBGSA-N
MW515.92 g/mol
LogP4.09
Rot. Bonds5

About (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46944820) has the molecular formula C22H18ClF4N3O3S and a molecular weight of 515.92 g/mol. Its IUPAC name is (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46944820
Molecular FormulaC22H18ClF4N3O3S
Molecular Weight515.92 g/mol
Exact Mass515.07
IUPAC Name(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H18ClF4N3O3S/c23-16-9-13(5-6-17(16)24)30-11-14(10-18(30)20(31)29-21(12-28)7-8-21)34(32,33)19-4-2-1-3-15(19)22(25,26)27/h1-6,9,14,18H,7-8,10-11H2,(H,29,31)/t14-,18+/m0/s1
InChIKeyXTOCKLMEWOHIFG-KBXCAEBGSA-N
XLogP4.09
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46944820) is (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XTOCKLMEWOHIFG-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3S/c23-16-9-13(5-6-17(16)24)30-11-14(10-18(30)20(31)29-21(12-28)7-8-21)34(32,33)19-4-2-1-3-15(19)22(25,26)27/h1-6,9,14,18H,7-8,10-11H2,(H,29,31)/t14-,18+/m0/s1.
What are the key properties of (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 515.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46944820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).