N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

C25H35FN4O2 — CID 93129082

IUPACN-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC[C@@H](C)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H35FN4O2/c1-7-18(4)30(25(32)28-21-10-8-9-20(26)15-21)16-19-14-22(11-12-23(19)29(5)6)27-24(31)13-17(2)3/h8-12,14-15,17-18H,7,13,16H2,1-6H3,(H,27,31)(H,28,32)/t18-/m1/s1
InChIKeyCOMVRVFRCGJVRM-GOSISDBHSA-N
MW442.58 g/mol
LogP5.71
Rot. Bonds9

About N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide

N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (PubChem CID 93129082) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
PubChem CID93129082
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC NameN-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
SMILESCC[C@@H](C)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H35FN4O2/c1-7-18(4)30(25(32)28-21-10-8-9-20(26)15-21)16-19-14-22(11-12-23(19)29(5)6)27-24(31)13-17(2)3/h8-12,14-15,17-18H,7,13,16H2,1-6H3,(H,27,31)(H,28,32)/t18-/m1/s1
InChIKeyCOMVRVFRCGJVRM-GOSISDBHSA-N
XLogP5.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
CID 46138517
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
CID 42669755
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide (CID 93129082) is N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is CC[C@@H](C)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
The InChIKey is COMVRVFRCGJVRM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-7-18(4)30(25(32)28-21-10-8-9-20(26)15-21)16-19-14-22(11-12-23(19)29(5)6)27-24(31)13-17(2)3/h8-12,14-15,17-18H,7,13,16H2,1-6H3,(H,27,31)(H,28,32)/t18-/m1/s1.
What are the key properties of N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide?
N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide has a molecular weight of 442.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 93129082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).