N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide

C25H33FN4O4 — CID 91009851

IUPACN-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)C(NC(=O)Nc1ccc(F)cn1)C(C)C
InChIInChI=1S/C25H33FN4O4/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33)
InChIKeyVNAXXMHUKKGJAP-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.33
Rot. Bonds14

About N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide

N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide (PubChem CID 91009851) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
PubChem CID91009851
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC NameN-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)C(NC(=O)Nc1ccc(F)cn1)C(C)C
InChIInChI=1S/C25H33FN4O4/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33)
InChIKeyVNAXXMHUKKGJAP-UHFFFAOYSA-N
XLogP4.33
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide (CID 91009851) is N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide is CCCCC(CN(C=O)OCc1ccccc1)C(=O)C(NC(=O)Nc1ccc(F)cn1)C(C)C.
What is the InChIKey of N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The InChIKey is VNAXXMHUKKGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33).
What are the key properties of N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide has a molecular weight of 472.56 g/mol, XLogP of 4.33, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-4-[(5-fluoro-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 91009851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).