N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C27H36FN3O3 — CID 4238055

IUPACN-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCc1cccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C27H36FN3O3/c1-19-7-6-8-23(13-19)30-24(32)16-29-25(33)18-31(17-21-9-11-22(28)12-10-21)26(34)14-20(2)15-27(3,4)5/h6-13,20H,14-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyGJGUMFYGYASAOL-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.68
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide

N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 4238055) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
PubChem CID4238055
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC NameN-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCc1cccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CC(C)CC(C)(C)C)c1
InChIInChI=1S/C27H36FN3O3/c1-19-7-6-8-23(13-19)30-24(32)16-29-25(33)18-31(17-21-9-11-22(28)12-10-21)26(34)14-20(2)15-27(3,4)5/h6-13,20H,14-18H2,1-5H3,(H,29,33)(H,30,32)
InChIKeyGJGUMFYGYASAOL-UHFFFAOYSA-N
XLogP4.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 4620611
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3887370
N-benzyl-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 4071657
N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 3895120
N-[(4-fluorophenyl)methyl]-3,4,5-trimethoxy-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5217204
N-benzyl-2-methyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]propanamide
CID 3895122
N-(furan-2-ylmethyl)-3-methyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 3887982
N-[2-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide
CID 42706900
N-benzyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylbutanamide
CID 4002372
N-[(4-fluorophenyl)methyl]-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 5192936
4-[2-[(4-fluorophenyl)methyl-(3,5,5-trimethylhexanoyl)amino]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42709612
N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4109656

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 4238055) is N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide is Cc1cccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CC(C)CC(C)(C)C)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
The InChIKey is GJGUMFYGYASAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-19-7-6-8-23(13-19)30-24(32)16-29-25(33)18-31(17-21-9-11-22(28)12-10-21)26(34)14-20(2)15-27(3,4)5/h6-13,20H,14-18H2,1-5H3,(H,29,33)(H,30,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 469.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,5,5-trimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 4238055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).