(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C21H18F5N3O3S — CID 23648289

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H18F5N3O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)28-17(19(30)29-20(12-27)9-10-20)11-33(31,32)16-7-5-15(23)6-8-16/h1-8,17-18,28H,9-11H2,(H,29,30)/t17-,18-/m0/s1
InChIKeyXAHPKDQGKQJQGR-ROUUACIJSA-N
MW487.45 g/mol
LogP3.17
Rot. Bonds8

About (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 23648289) has the molecular formula C21H18F5N3O3S and a molecular weight of 487.45 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID23648289
Molecular FormulaC21H18F5N3O3S
Molecular Weight487.45 g/mol
Exact Mass487.10
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H18F5N3O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)28-17(19(30)29-20(12-27)9-10-20)11-33(31,32)16-7-5-15(23)6-8-16/h1-8,17-18,28H,9-11H2,(H,29,30)/t17-,18-/m0/s1
InChIKeyXAHPKDQGKQJQGR-ROUUACIJSA-N
XLogP3.17
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 23648289) is (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is XAHPKDQGKQJQGR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18F5N3O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)28-17(19(30)29-20(12-27)9-10-20)11-33(31,32)16-7-5-15(23)6-8-16/h1-8,17-18,28H,9-11H2,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 487.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(4-fluorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 23648289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).