N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide

C28H31ClFNO2 — CID 142213902

IUPACN-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
SMILESCCCc1ccc(COc2ccccc2)cc1C(=O)NC(CC(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C28H31ClFNO2/c1-4-8-21-12-11-20(18-33-23-9-6-5-7-10-23)16-25(21)28(32)31-27(15-19(2)3)24-14-13-22(29)17-26(24)30/h5-7,9-14,16-17,19,27H,4,8,15,18H2,1-3H3,(H,31,32)
InChIKeyDEALKKJEFFRAMJ-UHFFFAOYSA-N
MW468.01 g/mol
LogP7.53
Rot. Bonds10

About N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide

N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide (PubChem CID 142213902) has the molecular formula C28H31ClFNO2 and a molecular weight of 468.01 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
PubChem CID142213902
Molecular FormulaC28H31ClFNO2
Molecular Weight468.01 g/mol
Exact Mass467.20
IUPAC NameN-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
SMILESCCCc1ccc(COc2ccccc2)cc1C(=O)NC(CC(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C28H31ClFNO2/c1-4-8-21-12-11-20(18-33-23-9-6-5-7-10-23)16-25(21)28(32)31-27(15-19(2)3)24-14-13-22(29)17-26(24)30/h5-7,9-14,16-17,19,27H,4,8,15,18H2,1-3H3,(H,31,32)
InChIKeyDEALKKJEFFRAMJ-UHFFFAOYSA-N
XLogP7.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 150267915
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
5-[(3-cyanophenoxy)methyl]-N-[1-(3,5-dimethylphenyl)propyl]-2-propylbenzamide
CID 142214210
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063881
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63082631

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide?
The IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide (CID 142213902) is N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide.
What is the SMILES notation for N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide?
The canonical SMILES for N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide is CCCc1ccc(COc2ccccc2)cc1C(=O)NC(CC(C)C)c1ccc(Cl)cc1F.
What is the InChIKey of N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide?
The InChIKey is DEALKKJEFFRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFNO2/c1-4-8-21-12-11-20(18-33-23-9-6-5-7-10-23)16-25(21)28(32)31-27(15-19(2)3)24-14-13-22(29)17-26(24)30/h5-7,9-14,16-17,19,27H,4,8,15,18H2,1-3H3,(H,31,32).
What are the key properties of N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide?
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide has a molecular weight of 468.01 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide is sourced from PubChem (CID 142213902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).