(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

C23H22F4N2O3S — CID 87524623

IUPAC(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESC#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C23H22F4N2O3S/c1-2-22(12-13-22)29-21(30)19(15-33(31,32)14-16-8-10-18(24)11-9-16)28-20(23(25,26)27)17-6-4-3-5-7-17/h1,3-11,19-20,28H,12-15H2,(H,29,30)/t19-,20-/m0/s1
InChIKeyHQKUNZVLHUASKK-PMACEKPBSA-N
MW482.50 g/mol
LogP3.28
Rot. Bonds9

About (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 87524623) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID87524623
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC Name(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESC#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C23H22F4N2O3S/c1-2-22(12-13-22)29-21(30)19(15-33(31,32)14-16-8-10-18(24)11-9-16)28-20(23(25,26)27)17-6-4-3-5-7-17/h1,3-11,19-20,28H,12-15H2,(H,29,30)/t19-,20-/m0/s1
InChIKeyHQKUNZVLHUASKK-PMACEKPBSA-N
XLogP3.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]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

Related Compounds

Vby-825
CID 70945511
Trifluoroethylamine inhibitor, 12
CID 11351327
Trifluoroethylamine inhibitor, 11
CID 11453155
Trifluoroethylamine inhibitor, 10
CID 11857300
Trifluoroethylamine inhibitor, 6
CID 23626706
Trifluoroethylamine inhibitor, 13
CID 23648284
Trifluoroethylamine inhibitor, 14
CID 23648285
Trifluoroethylamine inhibitor, 19
CID 23648289
Trifluoroethylamine inhibitor, 15
CID 23648286
Trifluoroethylamine inhibitor, 5
CID 23648280
Trifluoroethylamine inhibitor, 7
CID 23648281
Trifluoroethylamine inhibitor, 8
CID 23648282

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 87524623) is (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is C#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccc(F)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is HQKUNZVLHUASKK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-2-22(12-13-22)29-21(30)19(15-33(31,32)14-16-8-10-18(24)11-9-16)28-20(23(25,26)27)17-6-4-3-5-7-17/h1,3-11,19-20,28H,12-15H2,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 482.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-ethynylcyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 87524623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).