2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide

C23H18ClF3N4O4 — CID 162611436

IUPAC2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide
SMILESO=C(N[C@H]1COCCC1N1Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccccc1Cl
InChIInChI=1S/C23H18ClF3N4O4/c24-15-4-2-1-3-12(15)20(32)28-17-10-34-6-5-18(17)31-9-14-13(23(31)33)7-11(8-16(14)25)21-29-30-22(35-21)19(26)27/h1-4,7-8,17-19H,5-6,9-10H2,(H,28,32)/t17-,18?/m0/s1
InChIKeyWWVHLKKFJHYTTC-ZENAZSQFSA-N
MW506.87 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide

2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide (PubChem CID 162611436) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide
PubChem CID162611436
Molecular FormulaC23H18ClF3N4O4
Molecular Weight506.87 g/mol
Exact Mass506.10
IUPAC Name2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide
SMILESO=C(N[C@H]1COCCC1N1Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccccc1Cl
InChIInChI=1S/C23H18ClF3N4O4/c24-15-4-2-1-3-12(15)20(32)28-17-10-34-6-5-18(17)31-9-14-13(23(31)33)7-11(8-16(14)25)21-29-30-22(35-21)19(26)27/h1-4,7-8,17-19H,5-6,9-10H2,(H,28,32)/t17-,18?/m0/s1
InChIKeyWWVHLKKFJHYTTC-ZENAZSQFSA-N
XLogP4.01
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide (CID 162611436) is 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide is O=C(N[C@H]1COCCC1N1Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide?
The InChIKey is WWVHLKKFJHYTTC-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c24-15-4-2-1-3-12(15)20(32)28-17-10-34-6-5-18(17)31-9-14-13(23(31)33)7-11(8-16(14)25)21-29-30-22(35-21)19(26)27/h1-4,7-8,17-19H,5-6,9-10H2,(H,28,32)/t17-,18?/m0/s1.
What are the key properties of 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide?
2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide has a molecular weight of 506.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide is sourced from PubChem (CID 162611436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).