benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide

C28H36FN3O3 — CID 178058098

IUPACbenzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide
SMILESCC(C)(Cc1ccc(F)cc1)NC=O.CC(CC1=CN(C)CC=C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O2.C11H14FNO/c1-14(11-16-9-6-10-19(2)12-16)18-17(20)21-13-15-7-4-3-5-8-15;1-11(2,13-8-14)7-9-3-5-10(12)6-4-9/h3-9,12,14H,10-11,13H2,1-2H3,(H,18,20);3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyZRYHCLPORDGZLK-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.97
Rot. Bonds9

About benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide

benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide (PubChem CID 178058098) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide.

Molecular Properties

Compound Namebenzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide
PubChem CID178058098
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Namebenzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide
SMILESCC(C)(Cc1ccc(F)cc1)NC=O.CC(CC1=CN(C)CC=C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O2.C11H14FNO/c1-14(11-16-9-6-10-19(2)12-16)18-17(20)21-13-15-7-4-3-5-8-15;1-11(2,13-8-14)7-9-3-5-10(12)6-4-9/h3-9,12,14H,10-11,13H2,1-2H3,(H,18,20);3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyZRYHCLPORDGZLK-UHFFFAOYSA-N
XLogP4.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate
CID 178058099
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
CID 59217778
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide?
The IUPAC name of benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide (CID 178058098) is benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide.
What is the SMILES notation for benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide?
The canonical SMILES for benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide is CC(C)(Cc1ccc(F)cc1)NC=O.CC(CC1=CN(C)CC=C1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide?
The InChIKey is ZRYHCLPORDGZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C11H14FNO/c1-14(11-16-9-6-10-19(2)12-16)18-17(20)21-13-15-7-4-3-5-8-15;1-11(2,13-8-14)7-9-3-5-10(12)6-4-9/h3-9,12,14H,10-11,13H2,1-2H3,(H,18,20);3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide?
benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide has a molecular weight of 481.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate;N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]formamide is sourced from PubChem (CID 178058098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).