5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

About 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4174033) has the molecular formula C29H32FIN2O7 and a molecular weight of 666.48 g/mol. Its IUPAC name is 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
PubChem CID	4174033
Molecular Formula	C29H32FIN2O7
Molecular Weight	666.48 g/mol
Exact Mass	666.12
IUPAC Name	5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
SMILES	COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccccc2F)C(=O)C2CCC2)C1O
InChI	InChI=1S/C29H32FIN2O7/c1-39-25-12-17(16-35)11-22(31)27(25)40-24-14-20(28(37)32-9-10-34)13-23(26(24)36)33(29(38)18-6-4-7-18)15-19-5-2-3-8-21(19)30/h2-3,5,8,11-12,14,16,18,23-24,26,34,36H,4,6-7,9-10,13,15H2,1H3,(H,32,37)
InChIKey	XAXMJZAEIZJXNG-UHFFFAOYSA-N
XLogP	3.00
TPSA	125.40 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4174033) is 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccccc2F)C(=O)C2CCC2)C1O.

What is the InChIKey of 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is XAXMJZAEIZJXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FIN2O7/c1-39-25-12-17(16-35)11-22(31)27(25)40-24-14-20(28(37)32-9-10-34)13-23(26(24)36)33(29(38)18-6-4-7-18)15-19-5-2-3-8-21(19)30/h2-3,5,8,11-12,14,16,18,23-24,26,34,36H,4,6-7,9-10,13,15H2,1H3,(H,32,37).

What are the key properties of 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 666.48 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclobutanecarbonyl-[(2-fluorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4174033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).