2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide

C27H29F2N3O2 — CID 46056347

IUPAC2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H29F2N3O2/c1-27(2,3)31-26(34)32(18-20-9-13-23(29)14-10-20)24-6-4-5-21(15-24)16-25(33)30-17-19-7-11-22(28)12-8-19/h4-15H,16-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyHZMHMMAMWJWXBC-UHFFFAOYSA-N
MW465.54 g/mol
LogP5.34
Rot. Bonds7

About 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 46056347) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID46056347
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)NC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H29F2N3O2/c1-27(2,3)31-26(34)32(18-20-9-13-23(29)14-10-20)24-6-4-5-21(15-24)16-25(33)30-17-19-7-11-22(28)12-8-19/h4-15H,16-18H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyHZMHMMAMWJWXBC-UHFFFAOYSA-N
XLogP5.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[benzyl(tert-butylcarbamoyl)amino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 42859196
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]phenyl]acetamide
CID 46056352
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056381
2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(furan-2-ylmethyl)acetamide
CID 42859183
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-(cyclopropylmethyl)-2-[3-[(4-fluorophenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]acetamide
CID 46056385
4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
2-(N-acetyl-3-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 113177593
2-methyl-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]benzamide
CID 46057076
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
CID 46046236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 46056347) is 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide is CC(C)(C)NC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HZMHMMAMWJWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c1-27(2,3)31-26(34)32(18-20-9-13-23(29)14-10-20)24-6-4-5-21(15-24)16-25(33)30-17-19-7-11-22(28)12-8-19/h4-15H,16-18H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 46056347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).