N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide

C27H37FN4O2 — CID 42711009

IUPACN-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCC(=O)N(CCN1CCN(C(=O)Nc2c(C)cccc2C)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C27H37FN4O2/c1-4-5-9-25(33)32(20-23-10-12-24(28)13-11-23)19-16-30-14-17-31(18-15-30)27(34)29-26-21(2)7-6-8-22(26)3/h6-8,10-13H,4-5,9,14-20H2,1-3H3,(H,29,34)
InChIKeyLRQAAYCWFKEQSU-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.81
Rot. Bonds9

About N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide

N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide (PubChem CID 42711009) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
PubChem CID42711009
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCC(=O)N(CCN1CCN(C(=O)Nc2c(C)cccc2C)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C27H37FN4O2/c1-4-5-9-25(33)32(20-23-10-12-24(28)13-11-23)19-16-30-14-17-31(18-15-30)27(34)29-26-21(2)7-6-8-22(26)3/h6-8,10-13H,4-5,9,14-20H2,1-3H3,(H,29,34)
InChIKeyLRQAAYCWFKEQSU-UHFFFAOYSA-N
XLogP4.81
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 42709623
N-[(4-fluorophenyl)methyl]-N-[2-(4-propanoylpiperazin-1-yl)ethyl]hexanamide
CID 42710183
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709601
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-butyl-N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 113103802
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 3602084
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 42709985
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide (CID 42711009) is N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide is CCCCC(=O)N(CCN1CCN(C(=O)Nc2c(C)cccc2C)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide?
The InChIKey is LRQAAYCWFKEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-4-5-9-25(33)32(20-23-10-12-24(28)13-11-23)19-16-30-14-17-31(18-15-30)27(34)29-26-21(2)7-6-8-22(26)3/h6-8,10-13H,4-5,9,14-20H2,1-3H3,(H,29,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide?
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42711009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).