N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide

C23H28F3N5O3 — CID 86606489

IUPACN-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide
SMILESCCCCC1CC(CN(C=O)OCc2ccccc2)(C(=O)NNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C23H28F3N5O3/c1-2-3-7-18-12-22(13-18,15-31(16-32)34-14-17-8-5-4-6-9-17)20(33)29-30-21-27-11-10-19(28-21)23(24,25)26/h4-6,8-11,16,18H,2-3,7,12-15H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyODFDJYLKNPIYCJ-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.12
Rot. Bonds12

About N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide

N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide (PubChem CID 86606489) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide
PubChem CID86606489
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC NameN-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide
SMILESCCCCC1CC(CN(C=O)OCc2ccccc2)(C(=O)NNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C23H28F3N5O3/c1-2-3-7-18-12-22(13-18,15-31(16-32)34-14-17-8-5-4-6-9-17)20(33)29-30-21-27-11-10-19(28-21)23(24,25)26/h4-6,8-11,16,18H,2-3,7,12-15H2,1H3,(H,29,33)(H,27,28,30)
InChIKeyODFDJYLKNPIYCJ-UHFFFAOYSA-N
XLogP4.12
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide (CID 86606489) is N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide is CCCCC1CC(CN(C=O)OCc2ccccc2)(C(=O)NNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide?
The InChIKey is ODFDJYLKNPIYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-2-3-7-18-12-22(13-18,15-31(16-32)34-14-17-8-5-4-6-9-17)20(33)29-30-21-27-11-10-19(28-21)23(24,25)26/h4-6,8-11,16,18H,2-3,7,12-15H2,1H3,(H,29,33)(H,27,28,30).
What are the key properties of N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide?
N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide has a molecular weight of 479.50 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 86606489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).