N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C23H27FN2O3 — CID 51966653

IUPACN-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2
InChIInChI=1S/C23H27FN2O3/c1-15(2)21(26-22(27)19-8-3-4-9-20(19)24)23(28)25-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21H,5-7,12-13H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyBFVDWSRTSMPCSC-NRFANRHFSA-N
MW398.48 g/mol
LogP3.26
Rot. Bonds8

About N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 51966653) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID51966653
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2
InChIInChI=1S/C23H27FN2O3/c1-15(2)21(26-22(27)19-8-3-4-9-20(19)24)23(28)25-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21H,5-7,12-13H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyBFVDWSRTSMPCSC-NRFANRHFSA-N
XLogP3.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 76851937
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CID 113101544
3-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]butanamide
CID 113101536
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylbenzamide
CID 113101431
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100562896
2-(2-methylphenyl)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101580
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 33249575
2-fluoro-N-[3-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)butan-2-yl]benzamide
CID 119445980
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 51966653) is N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2.
What is the InChIKey of N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is BFVDWSRTSMPCSC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(2)21(26-22(27)19-8-3-4-9-20(19)24)23(28)25-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21H,5-7,12-13H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 51966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).