1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea

C27H39FN4O — CID 59251111

IUPAC1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)CC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C27H39FN4O/c1-7-19(4)31-26(33)30-17-27(5,6)24(14-18(2)3)20-8-13-25(21(15-20)16-29)32-23-11-9-22(28)10-12-23/h8-13,15-16,18-19,24,29,32H,7,14,17H2,1-6H3,(H2,30,31,33)/b29-16+/t19-,24?/m0/s1
InChIKeyQMXVFMWJBXYIJS-QFDAWUCOSA-N
MW454.63 g/mol
LogP6.82
Rot. Bonds11

About 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea

1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (PubChem CID 59251111) has the molecular formula C27H39FN4O and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
PubChem CID59251111
Molecular FormulaC27H39FN4O
Molecular Weight454.63 g/mol
Exact Mass454.31
IUPAC Name1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)CC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C27H39FN4O/c1-7-19(4)31-26(33)30-17-27(5,6)24(14-18(2)3)20-8-13-25(21(15-20)16-29)32-23-11-9-22(28)10-12-23/h8-13,15-16,18-19,24,29,32H,7,14,17H2,1-6H3,(H2,30,31,33)/b29-16+/t19-,24?/m0/s1
InChIKeyQMXVFMWJBXYIJS-QFDAWUCOSA-N
XLogP6.82
TPSA77.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea (CID 59251111) is 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)N[C@@H](C)CC)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
The InChIKey is QMXVFMWJBXYIJS-QFDAWUCOSA-N. The full InChI is InChI=1S/C27H39FN4O/c1-7-19(4)31-26(33)30-17-27(5,6)24(14-18(2)3)20-8-13-25(21(15-20)16-29)32-23-11-9-22(28)10-12-23/h8-13,15-16,18-19,24,29,32H,7,14,17H2,1-6H3,(H2,30,31,33)/b29-16+/t19-,24?/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea?
1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea has a molecular weight of 454.63 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]urea is sourced from PubChem (CID 59251111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).