N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide

C16H16F4N2O2 — CID 175918449

IUPACN-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F
InChIInChI=1S/C16H16F4N2O2/c1-8-9(3-2-4-11(8)17)14(23)21-13-7-22(6-12(13)18)15(24)10-5-16(10,19)20/h2-4,10,12-13H,5-7H2,1H3,(H,21,23)/t10?,12-,13+/m0/s1
InChIKeyBTIZYTBMYYUHBO-HEVMSJOKSA-N
MW344.31 g/mol
LogP2.07
Rot. Bonds3

About N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide

N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide (PubChem CID 175918449) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
PubChem CID175918449
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC NameN-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
SMILESCc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F
InChIInChI=1S/C16H16F4N2O2/c1-8-9(3-2-4-11(8)17)14(23)21-13-7-22(6-12(13)18)15(24)10-5-16(10,19)20/h2-4,10,12-13H,5-7H2,1H3,(H,21,23)/t10?,12-,13+/m0/s1
InChIKeyBTIZYTBMYYUHBO-HEVMSJOKSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 175918432
5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
CID 139348900
N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918450
2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide
CID 175918436
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluoro-2-methoxybenzamide
CID 155253048
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(deuteriomethoxy)-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]pyridine-3-carboxamide
CID 155252206
N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 175918488
N-[(3R,4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918447
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251764
N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide
CID 167987770

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide (CID 175918449) is N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide is Cc1c(F)cccc1C(=O)N[C@@H]1CN(C(=O)C2CC2(F)F)C[C@@H]1F.
What is the InChIKey of N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
The InChIKey is BTIZYTBMYYUHBO-HEVMSJOKSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c1-8-9(3-2-4-11(8)17)14(23)21-13-7-22(6-12(13)18)15(24)10-5-16(10,19)20/h2-4,10,12-13H,5-7H2,1H3,(H,21,23)/t10?,12-,13+/m0/s1.
What are the key properties of N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide?
N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide has a molecular weight of 344.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 175918449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).