(3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C24H30F3IN2O7 — CID 6720977

About (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 6720977) has the molecular formula C24H30F3IN2O7 and a molecular weight of 642.41 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 6720977
• Molecular Formula: C24H30F3IN2O7
• Molecular Weight: 642.41 g/mol
• Exact Mass: 642.10
• IUPAC Name: (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)C2CCC2)[C@@H]1O
• InChI: InChI=1S/C24H30F3IN2O7/c1-36-19-8-13(11-32)7-16(28)21(19)37-18-10-15(22(34)29-5-6-31)9-17(20(18)33)30(12-24(25,26)27)23(35)14-3-2-4-14/h7-8,10,14,17-18,20,31-33H,2-6,9,11-12H2,1H3,(H,29,34)/t17-,18+,20+/m1/s1
• InChIKey: KJNOIALTKABSGT-HBFSDRIKSA-N
• XLogP: 1.90
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.41
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 6720977) is (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC(F)(F)F)C(=O)C2CCC2)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is KJNOIALTKABSGT-HBFSDRIKSA-N. The full InChI is InChI=1S/C24H30F3IN2O7/c1-36-19-8-13(11-32)7-16(28)21(19)37-18-10-15(22(34)29-5-6-31)9-17(20(18)33)30(12-24(25,26)27)23(35)14-3-2-4-14/h7-8,10,14,17-18,20,31-33H,2-6,9,11-12H2,1H3,(H,29,34)/t17-,18+,20+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 642.41 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclobutanecarbonyl(2,2,2-trifluoroethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 6720977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).