2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

C16H16ClF3N2O2 — CID 175918432

IUPAC2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F)c1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O2/c17-11-4-2-1-3-10(11)14(23)21-13-8-22(7-12(13)18)15(24)9-5-16(19,20)6-9/h1-4,9,12-13H,5-8H2,(H,21,23)/t12-,13+/m0/s1
InChIKeyZHJGMXXCNQOJCF-QWHCGFSZSA-N
MW360.76 g/mol
LogP2.66
Rot. Bonds3

About 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (PubChem CID 175918432) has the molecular formula C16H16ClF3N2O2 and a molecular weight of 360.76 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
PubChem CID175918432
Molecular FormulaC16H16ClF3N2O2
Molecular Weight360.76 g/mol
Exact Mass360.09
IUPAC Name2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F)c1ccccc1Cl
InChIInChI=1S/C16H16ClF3N2O2/c17-11-4-2-1-3-10(11)14(23)21-13-8-22(7-12(13)18)15(24)9-5-16(19,20)6-9/h1-4,9,12-13H,5-8H2,(H,21,23)/t12-,13+/m0/s1
InChIKeyZHJGMXXCNQOJCF-QWHCGFSZSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252248
N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
CID 175918449
N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918450
2-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]benzamide
CID 110819420
2-chloro-N-[1-(cyclobutanecarbonyl)piperidin-4-yl]benzamide
CID 110822148
[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 155261572
N-[(3R,4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918447
6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
CID 166041454
2-chloro-N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]benzamide
CID 110125116
5-(4-amino-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348656
5-[4-amino-5-[(5-phenylimidazol-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (CID 175918432) is 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The InChIKey is ZHJGMXXCNQOJCF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2/c17-11-4-2-1-3-10(11)14(23)21-13-8-22(7-12(13)18)15(24)9-5-16(19,20)6-9/h1-4,9,12-13H,5-8H2,(H,21,23)/t12-,13+/m0/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide has a molecular weight of 360.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 175918432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).