N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide

C27H28F2N2O2 — CID 46046236

IUPACN-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H28F2N2O2/c1-19(2)14-27(33)31(18-22-4-3-5-24(29)15-22)25-12-8-20(9-13-25)16-26(32)30-17-21-6-10-23(28)11-7-21/h3-13,15,19H,14,16-18H2,1-2H3,(H,30,32)
InChIKeyHNTNDUJNLUKFCS-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.40
Rot. Bonds9

About N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide

N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide (PubChem CID 46046236) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
PubChem CID46046236
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC NameN-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H28F2N2O2/c1-19(2)14-27(33)31(18-22-4-3-5-24(29)15-22)25-12-8-20(9-13-25)16-26(32)30-17-21-6-10-23(28)11-7-21/h3-13,15,19H,14,16-18H2,1-2H3,(H,30,32)
InChIKeyHNTNDUJNLUKFCS-UHFFFAOYSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-4-methylbenzamide
CID 46046244
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-methylbutanamide
CID 46052576
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046328
N-[(3-fluorophenyl)methyl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]propanamide
CID 46045881
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 46046322
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46045906
2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 46046632
2-[3-[tert-butylcarbamoyl-[(4-fluorophenyl)methyl]amino]phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46056347
2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 112796373

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide (CID 46046236) is N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1cccc(F)c1)c1ccc(CC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide?
The InChIKey is HNTNDUJNLUKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-19(2)14-27(33)31(18-22-4-3-5-24(29)15-22)25-12-8-20(9-13-25)16-26(32)30-17-21-6-10-23(28)11-7-21/h3-13,15,19H,14,16-18H2,1-2H3,(H,30,32).
What are the key properties of N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide?
N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide has a molecular weight of 450.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46046236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).