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

C22H20F5N3O3S — CID 23648285

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H20F5N3O3S/c23-16-8-4-7-15(18(16)24)11-34(32,33)12-17(20(31)30-21(13-28)9-10-21)29-19(22(25,26)27)14-5-2-1-3-6-14/h1-8,17,19,29H,9-12H2,(H,30,31)/t17-,19-/m0/s1
InChIKeyLJPQZPJJLKMWAU-HKUYNNGSSA-N
MW501.48 g/mol
LogP3.31
Rot. Bonds9

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

(2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648285) has the molecular formula C22H20F5N3O3S and a molecular weight of 501.48 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID23648285
Molecular FormulaC22H20F5N3O3S
Molecular Weight501.48 g/mol
Exact Mass501.11
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H20F5N3O3S/c23-16-8-4-7-15(18(16)24)11-34(32,33)12-17(20(31)30-21(13-28)9-10-21)29-19(22(25,26)27)14-5-2-1-3-6-14/h1-8,17,19,29H,9-12H2,(H,30,31)/t17-,19-/m0/s1
InChIKeyLJPQZPJJLKMWAU-HKUYNNGSSA-N
XLogP3.31
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.31
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-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648285) is (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is LJPQZPJJLKMWAU-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H20F5N3O3S/c23-16-8-4-7-15(18(16)24)11-34(32,33)12-17(20(31)30-21(13-28)9-10-21)29-19(22(25,26)27)14-5-2-1-3-6-14/h1-8,17,19,29H,9-12H2,(H,30,31)/t17-,19-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 501.48 g/mol, XLogP of 3.31, 9 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-[(2,3-difluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).