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

C16H17F3N4O5S — CID 177381656

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide
SMILESCS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17F3N4O5S/c1-29(27,28)8-12(14(24)22-15(9-20)6-7-15)21-13(16(17,18)19)10-2-4-11(5-3-10)23(25)26/h2-5,12-13,21H,6-8H2,1H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyWEABYIRGFHCTJN-STQMWFEESA-N
MW434.40 g/mol
LogP1.37
Rot. Bonds8

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

(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide (PubChem CID 177381656) has the molecular formula C16H17F3N4O5S and a molecular weight of 434.40 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide
PubChem CID177381656
Molecular FormulaC16H17F3N4O5S
Molecular Weight434.40 g/mol
Exact Mass434.09
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide
SMILESCS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H17F3N4O5S/c1-29(27,28)8-12(14(24)22-15(9-20)6-7-15)21-13(16(17,18)19)10-2-4-11(5-3-10)23(25)26/h2-5,12-13,21H,6-8H2,1H3,(H,22,24)/t12-,13-/m0/s1
InChIKeyWEABYIRGFHCTJN-STQMWFEESA-N
XLogP1.37
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide (CID 177381656) is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide is CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide?
The InChIKey is WEABYIRGFHCTJN-STQMWFEESA-N. The full InChI is InChI=1S/C16H17F3N4O5S/c1-29(27,28)8-12(14(24)22-15(9-20)6-7-15)21-13(16(17,18)19)10-2-4-11(5-3-10)23(25)26/h2-5,12-13,21H,6-8H2,1H3,(H,22,24)/t12-,13-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide has a molecular weight of 434.40 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 177381656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).