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

C16H18F3N3O3S — CID 23648283

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESCS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-26(24,25)9-12(14(23)22-15(10-20)7-8-15)21-13(16(17,18)19)11-5-3-2-4-6-11/h2-6,12-13,21H,7-9H2,1H3,(H,22,23)/t12-,13-/m0/s1
InChIKeySLQWQWLTTFJRHB-STQMWFEESA-N
MW389.40 g/mol
LogP1.47
Rot. Bonds7

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

(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648283) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID23648283
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESCS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H18F3N3O3S/c1-26(24,25)9-12(14(23)22-15(10-20)7-8-15)21-13(16(17,18)19)11-5-3-2-4-6-11/h2-6,12-13,21H,7-9H2,1H3,(H,22,23)/t12-,13-/m0/s1
InChIKeySLQWQWLTTFJRHB-STQMWFEESA-N
XLogP1.47
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.47
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-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648283) is (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)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-phenylethyl]amino]propanamide?
The InChIKey is SLQWQWLTTFJRHB-STQMWFEESA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-26(24,25)9-12(14(23)22-15(10-20)7-8-15)21-13(16(17,18)19)11-5-3-2-4-6-11/h2-6,12-13,21H,7-9H2,1H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 389.40 g/mol, XLogP of 1.47, 7 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-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).