(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C17H29F2N3O2 — CID 70943053

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C17H29F2N3O2/c1-11-9-17(18,19)10-22(11)16(24)14(13-7-5-4-6-8-13)21-15(23)12(2)20-3/h11-14,20H,4-10H2,1-3H3,(H,21,23)/t11-,12+,14+/m1/s1
InChIKeyOOSWBGLNXUDTGT-DYEKYZERSA-N
MW345.43 g/mol
LogP1.92
Rot. Bonds5

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70943053) has the molecular formula C17H29F2N3O2 and a molecular weight of 345.43 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70943053
Molecular FormulaC17H29F2N3O2
Molecular Weight345.43 g/mol
Exact Mass345.22
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C17H29F2N3O2/c1-11-9-17(18,19)10-22(11)16(24)14(13-7-5-4-6-8-13)21-15(23)12(2)20-3/h11-14,20H,4-10H2,1-3H3,(H,21,23)/t11-,12+,14+/m1/s1
InChIKeyOOSWBGLNXUDTGT-DYEKYZERSA-N
XLogP1.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 70943053) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is OOSWBGLNXUDTGT-DYEKYZERSA-N. The full InChI is InChI=1S/C17H29F2N3O2/c1-11-9-17(18,19)10-22(11)16(24)14(13-7-5-4-6-8-13)21-15(23)12(2)20-3/h11-14,20H,4-10H2,1-3H3,(H,21,23)/t11-,12+,14+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 345.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70943053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).