N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide

C25H22ClFN2O4 — CID 118935957

IUPACN-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
SMILESNC(=O)[C@@H](c1cccc(CO)c1)N(C(=O)c1ccccc1O)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C25H22ClFN2O4/c26-16-11-19-17(20(27)12-16)8-9-21(19)29(25(33)18-6-1-2-7-22(18)31)23(24(28)32)15-5-3-4-14(10-15)13-30/h1-7,10-12,21,23,30-31H,8-9,13H2,(H2,28,32)/t21-,23-/m1/s1
InChIKeyGZPMLLTWCHQLQN-FYYLOGMGSA-N
MW468.91 g/mol
LogP4.03
Rot. Bonds6

About N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide

N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide (PubChem CID 118935957) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
PubChem CID118935957
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC NameN-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
SMILESNC(=O)[C@@H](c1cccc(CO)c1)N(C(=O)c1ccccc1O)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C25H22ClFN2O4/c26-16-11-19-17(20(27)12-16)8-9-21(19)29(25(33)18-6-1-2-7-22(18)31)23(24(28)32)15-5-3-4-14(10-15)13-30/h1-7,10-12,21,23,30-31H,8-9,13H2,(H2,28,32)/t21-,23-/m1/s1
InChIKeyGZPMLLTWCHQLQN-FYYLOGMGSA-N
XLogP4.03
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide (CID 118935957) is N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide is NC(=O)[C@@H](c1cccc(CO)c1)N(C(=O)c1ccccc1O)[C@@H]1CCc2c(F)cc(Cl)cc21.
What is the InChIKey of N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide?
The InChIKey is GZPMLLTWCHQLQN-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-16-11-19-17(20(27)12-16)8-9-21(19)29(25(33)18-6-1-2-7-22(18)31)23(24(28)32)15-5-3-4-14(10-15)13-30/h1-7,10-12,21,23,30-31H,8-9,13H2,(H2,28,32)/t21-,23-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide?
N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide has a molecular weight of 468.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-[3-(hydroxymethyl)phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118935957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).