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

C24H24F5N3O3S — CID 23648288

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H24F5N3O3S/c1-22(2,16-5-9-18(26)10-6-16)36(34,35)13-19(21(33)32-23(14-30)11-12-23)31-20(24(27,28)29)15-3-7-17(25)8-4-15/h3-10,19-20,31H,11-13H2,1-2H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyJKVDIAKIGVRXLZ-PMACEKPBSA-N
MW529.53 g/mol
LogP4.05
Rot. Bonds9

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

(2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 23648288) has the molecular formula C24H24F5N3O3S and a molecular weight of 529.53 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID23648288
Molecular FormulaC24H24F5N3O3S
Molecular Weight529.53 g/mol
Exact Mass529.15
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H24F5N3O3S/c1-22(2,16-5-9-18(26)10-6-16)36(34,35)13-19(21(33)32-23(14-30)11-12-23)31-20(24(27,28)29)15-3-7-17(25)8-4-15/h3-10,19-20,31H,11-13H2,1-2H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyJKVDIAKIGVRXLZ-PMACEKPBSA-N
XLogP4.05
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 23648288) is (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CC(C)(c1ccc(F)cc1)S(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is JKVDIAKIGVRXLZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H24F5N3O3S/c1-22(2,16-5-9-18(26)10-6-16)36(34,35)13-19(21(33)32-23(14-30)11-12-23)31-20(24(27,28)29)15-3-7-17(25)8-4-15/h3-10,19-20,31H,11-13H2,1-2H3,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 529.53 g/mol, XLogP of 4.05, 9 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-[2-(4-fluorophenyl)propan-2-ylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 23648288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).