methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate

C26H20ClF2N3O4 — CID 87912989

IUPACmethyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N[C@](C)(C(=O)N(C)C#N)c3c(F)cccc3F)cc2)c(Cl)c1
InChIInChI=1S/C26H20ClF2N3O4/c1-26(25(35)32(2)14-30,22-20(28)5-4-6-21(22)29)31-23(33)16-9-7-15(8-10-16)18-12-11-17(13-19(18)27)24(34)36-3/h4-13H,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyKSDPFISZBAIPDC-SANMLTNESA-N
MW511.91 g/mol
LogP4.66
Rot. Bonds6

About methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate

methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate (PubChem CID 87912989) has the molecular formula C26H20ClF2N3O4 and a molecular weight of 511.91 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate
PubChem CID87912989
Molecular FormulaC26H20ClF2N3O4
Molecular Weight511.91 g/mol
Exact Mass511.11
IUPAC Namemethyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N[C@](C)(C(=O)N(C)C#N)c3c(F)cccc3F)cc2)c(Cl)c1
InChIInChI=1S/C26H20ClF2N3O4/c1-26(25(35)32(2)14-30,22-20(28)5-4-6-21(22)29)31-23(33)16-9-7-15(8-10-16)18-12-11-17(13-19(18)27)24(34)36-3/h4-13H,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyKSDPFISZBAIPDC-SANMLTNESA-N
XLogP4.66
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 87964409
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
N-tert-butyl-4-(2-chlorophenyl)benzamide
CID 174761661
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 4-(2-chloro-3-fluorophenyl)-3-(methoxymethyl)benzoate
CID 66678433

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate (CID 87912989) is methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)N[C@](C)(C(=O)N(C)C#N)c3c(F)cccc3F)cc2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate?
The InChIKey is KSDPFISZBAIPDC-SANMLTNESA-N. The full InChI is InChI=1S/C26H20ClF2N3O4/c1-26(25(35)32(2)14-30,22-20(28)5-4-6-21(22)29)31-23(33)16-9-7-15(8-10-16)18-12-11-17(13-19(18)27)24(34)36-3/h4-13H,1-3H3,(H,31,33)/t26-/m0/s1.
What are the key properties of methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate?
methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate has a molecular weight of 511.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate is sourced from PubChem (CID 87912989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).