N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide

C28H31F2N3O2 — CID 93128624

IUPACN-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCC(C)[C@@H](C)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O2/c1-18(2)19(3)33(28(35)20-9-11-23(29)12-10-20)17-22-16-25(13-14-26(22)32(4)5)31-27(34)21-7-6-8-24(30)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,34)/t19-/m1/s1
InChIKeyZTTRLMUNDKIRSP-LJQANCHMSA-N
MW479.57 g/mol
LogP5.97
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide

N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 93128624) has the molecular formula C28H31F2N3O2 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID93128624
Molecular FormulaC28H31F2N3O2
Molecular Weight479.57 g/mol
Exact Mass479.24
IUPAC NameN-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCC(C)[C@@H](C)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O2/c1-18(2)19(3)33(28(35)20-9-11-23(29)12-10-20)17-22-16-25(13-14-26(22)32(4)5)31-27(34)21-7-6-8-24(30)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,34)/t19-/m1/s1
InChIKeyZTTRLMUNDKIRSP-LJQANCHMSA-N
XLogP5.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
CID 46138517
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42816411
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide (CID 93128624) is N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide is CC(C)[C@@H](C)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is ZTTRLMUNDKIRSP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31F2N3O2/c1-18(2)19(3)33(28(35)20-9-11-23(29)12-10-20)17-22-16-25(13-14-26(22)32(4)5)31-27(34)21-7-6-8-24(30)15-21/h6-16,18-19H,17H2,1-5H3,(H,31,34)/t19-/m1/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 479.57 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 93128624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).