N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide

C25H22ClFN2O3 — CID 118935505

IUPACN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2C(N)=O)[C@@H]2CCc3c(F)cc(Cl)cc32)c1O
InChIInChI=1S/C25H22ClFN2O3/c1-14-5-4-8-19(23(14)30)25(32)29(13-15-6-2-3-7-17(15)24(28)31)22-10-9-18-20(22)11-16(26)12-21(18)27/h2-8,11-12,22,30H,9-10,13H2,1H3,(H2,28,31)/t22-/m1/s1
InChIKeyOCNWNWFYDVKZSN-JOCHJYFZSA-N
MW452.91 g/mol
LogP4.92
Rot. Bonds5

About N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide

N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide (PubChem CID 118935505) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide
PubChem CID118935505
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2C(N)=O)[C@@H]2CCc3c(F)cc(Cl)cc32)c1O
InChIInChI=1S/C25H22ClFN2O3/c1-14-5-4-8-19(23(14)30)25(32)29(13-15-6-2-3-7-17(15)24(28)31)22-10-9-18-20(22)11-16(26)12-21(18)27/h2-8,11-12,22,30H,9-10,13H2,1H3,(H2,28,31)/t22-/m1/s1
InChIKeyOCNWNWFYDVKZSN-JOCHJYFZSA-N
XLogP4.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide (CID 118935505) is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccccc2C(N)=O)[C@@H]2CCc3c(F)cc(Cl)cc32)c1O.
What is the InChIKey of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide?
The InChIKey is OCNWNWFYDVKZSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-14-5-4-8-19(23(14)30)25(32)29(13-15-6-2-3-7-17(15)24(28)31)22-10-9-18-20(22)11-16(26)12-21(18)27/h2-8,11-12,22,30H,9-10,13H2,1H3,(H2,28,31)/t22-/m1/s1.
What are the key properties of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide?
N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide has a molecular weight of 452.91 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 118935505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).