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

C18H17F3N4O3S2 — CID 23648292

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O3S2/c19-18(20,21)14(12-4-2-1-3-5-12)24-13(15(26)25-17(11-22)6-7-17)10-30(27,28)16-23-8-9-29-16/h1-5,8-9,13-14,24H,6-7,10H2,(H,25,26)/t13-,14-/m0/s1
InChIKeyRYZCDHLOJRGBKD-KBPBESRZSA-N
MW458.49 g/mol
LogP2.35
Rot. Bonds8

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

(2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648292) has the molecular formula C18H17F3N4O3S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID23648292
Molecular FormulaC18H17F3N4O3S2
Molecular Weight458.49 g/mol
Exact Mass458.07
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C18H17F3N4O3S2/c19-18(20,21)14(12-4-2-1-3-5-12)24-13(15(26)25-17(11-22)6-7-17)10-30(27,28)16-23-8-9-29-16/h1-5,8-9,13-14,24H,6-7,10H2,(H,25,26)/t13-,14-/m0/s1
InChIKeyRYZCDHLOJRGBKD-KBPBESRZSA-N
XLogP2.35
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648292) is (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is RYZCDHLOJRGBKD-KBPBESRZSA-N. The full InChI is InChI=1S/C18H17F3N4O3S2/c19-18(20,21)14(12-4-2-1-3-5-12)24-13(15(26)25-17(11-22)6-7-17)10-30(27,28)16-23-8-9-29-16/h1-5,8-9,13-14,24H,6-7,10H2,(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 458.49 g/mol, XLogP of 2.35, 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-(1,3-thiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).