N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide

C21H22ClFN2O2 — CID 58393641

IUPACN-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(O[C@@H]2c3cc(Cl)cc(F)c3C[C@H]2N2CCCC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-13(26)24-15-5-4-6-16(11-15)27-21-18-9-14(22)10-19(23)17(18)12-20(21)25-7-2-3-8-25/h4-6,9-11,20-21H,2-3,7-8,12H2,1H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyGRBRMZDNUMNIAU-NHCUHLMSSA-N
MW388.87 g/mol
LogP4.58
Rot. Bonds4

About N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide

N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide (PubChem CID 58393641) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
PubChem CID58393641
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC NameN-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(O[C@@H]2c3cc(Cl)cc(F)c3C[C@H]2N2CCCC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-13(26)24-15-5-4-6-16(11-15)27-21-18-9-14(22)10-19(23)17(18)12-20(21)25-7-2-3-8-25/h4-6,9-11,20-21H,2-3,7-8,12H2,1H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyGRBRMZDNUMNIAU-NHCUHLMSSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The IUPAC name of N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide (CID 58393641) is N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The canonical SMILES for N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide is CC(=O)Nc1cccc(O[C@@H]2c3cc(Cl)cc(F)c3C[C@H]2N2CCCC2)c1.
What is the InChIKey of N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
The InChIKey is GRBRMZDNUMNIAU-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-13(26)24-15-5-4-6-16(11-15)27-21-18-9-14(22)10-19(23)17(18)12-20(21)25-7-2-3-8-25/h4-6,9-11,20-21H,2-3,7-8,12H2,1H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide?
N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide has a molecular weight of 388.87 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R,2R)-6-chloro-4-fluoro-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 58393641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).