N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

C22H25FN2O2 — CID 76851937

IUPACN-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25FN2O2/c1-3-14(2)20(25-21(26)18-9-4-5-10-19(18)23)22(27)24-17-12-11-15-7-6-8-16(15)13-17/h4-5,9-14,20H,3,6-8H2,1-2H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1
InChIKeyMGHUIZMMKFTULJ-XOBRGWDASA-N
MW368.45 g/mol
LogP4.10
Rot. Bonds6

About N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide

N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (PubChem CID 76851937) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
PubChem CID76851937
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC NameN-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25FN2O2/c1-3-14(2)20(25-21(26)18-9-4-5-10-19(18)23)22(27)24-17-12-11-15-7-6-8-16(15)13-17/h4-5,9-14,20H,3,6-8H2,1-2H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1
InChIKeyMGHUIZMMKFTULJ-XOBRGWDASA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-4-methylbenzamide
CID 42704155
N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-2-(2-phenylbutanoylamino)pentanamide
CID 42704160
N-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-3,5-dimethoxybenzamide
CID 45076841
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[(2S)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51966653
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
N-[(2S)-1-(2-cyanoethylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 127054389
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)butanamide
CID 115186317
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269969

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide (CID 76851937) is N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is CC[C@H](C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
The InChIKey is MGHUIZMMKFTULJ-XOBRGWDASA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-3-14(2)20(25-21(26)18-9-4-5-10-19(18)23)22(27)24-17-12-11-15-7-6-8-16(15)13-17/h4-5,9-14,20H,3,6-8H2,1-2H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide?
N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide has a molecular weight of 368.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 76851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).