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

C16H17F4N3O2S — CID 23648281

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCS(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17F4N3O2S/c1-26(25)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-,26?/m0/s1
InChIKeyRTEXRRVBLWMVBG-GXXHEZNASA-N
MW391.39 g/mol
LogP1.94
Rot. Bonds7

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

(2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 23648281) has the molecular formula C16H17F4N3O2S and a molecular weight of 391.39 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID23648281
Molecular FormulaC16H17F4N3O2S
Molecular Weight391.39 g/mol
Exact Mass391.10
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCS(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17F4N3O2S/c1-26(25)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-,26?/m0/s1
InChIKeyRTEXRRVBLWMVBG-GXXHEZNASA-N
XLogP1.94
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 23648281) is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is CS(=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-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is RTEXRRVBLWMVBG-GXXHEZNASA-N. The full InChI is InChI=1S/C16H17F4N3O2S/c1-26(25)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-,26?/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 391.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfinyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 23648281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).