[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate

C20H23ClFN3O4 — CID 175071493

IUPAC[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
SMILESCC(=O)Nc1cc(-c2cc(F)c(OC[C@H](CC(C)C)OC(N)=O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyXRLKBUCZCOOPSN-HNNXBMFYSA-N
MW423.87 g/mol
LogP4.39
Rot. Bonds8

About [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate

[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate (PubChem CID 175071493) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
PubChem CID175071493
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
SMILESCC(=O)Nc1cc(-c2cc(F)c(OC[C@H](CC(C)C)OC(N)=O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyXRLKBUCZCOOPSN-HNNXBMFYSA-N
XLogP4.39
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate with MolForge

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Related Compounds

N-[4-[2-(2-amino-4-methylpentoxy)-3-methylphenyl]-2-pyridinyl]acetamide
CID 118420569
2-bromo-N-[4-[3-chloro-5-fluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87388301
N-[4-(6-amino-5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]acetamide
CID 144889170
4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
CID 158009232
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 118419714
[4-methyl-1-[2-(1,2-oxazol-5-yl)-4-quinolin-4-ylphenoxy]pentan-2-yl] carbamate
CID 151831996
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamic acid
CID 174234102
methyl N-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 166473361
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate (CID 175071493) is [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate is CC(=O)Nc1cc(-c2cc(F)c(OC[C@H](CC(C)C)OC(N)=O)c(Cl)c2)ccn1.
What is the InChIKey of [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The InChIKey is XRLKBUCZCOOPSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
[(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate has a molecular weight of 423.87 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate is sourced from PubChem (CID 175071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).