3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide

About 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide

3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 142538167) has the molecular formula C30H35F3N2O7S and a molecular weight of 624.68 g/mol. Its IUPAC name is 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name	3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID	142538167
Molecular Formula	C30H35F3N2O7S
Molecular Weight	624.68 g/mol
Exact Mass	624.21
IUPAC Name	3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
SMILES	Cc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(=O)(=O)C1CC2CCC(C1)C2(O)CNC(=O)C1CCC(O)C(O)C1
InChI	InChI=1S/C30H35F3N2O7S/c1-15-2-3-17(29(39)35-20-12-22(31)27(33)23(32)13-20)9-26(15)43(41,42)21-10-18-5-6-19(11-21)30(18,40)14-34-28(38)16-4-7-24(36)25(37)8-16/h2-3,9,12-13,16,18-19,21,24-25,36-37,40H,4-8,10-11,14H2,1H3,(H,34,38)(H,35,39)
InChIKey	QKAOMHXJINDINX-UHFFFAOYSA-N
XLogP	3.00
TPSA	153.03 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide (CID 142538167) is 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide is Cc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(=O)(=O)C1CC2CCC(C1)C2(O)CNC(=O)C1CCC(O)C(O)C1.

What is the InChIKey of 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is QKAOMHXJINDINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O7S/c1-15-2-3-17(29(39)35-20-12-22(31)27(33)23(32)13-20)9-26(15)43(41,42)21-10-18-5-6-19(11-21)30(18,40)14-34-28(38)16-4-7-24(36)25(37)8-16/h2-3,9,12-13,16,18-19,21,24-25,36-37,40H,4-8,10-11,14H2,1H3,(H,34,38)(H,35,39).

What are the key properties of 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide?

3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 624.68 g/mol, XLogP of 3.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-[[(3,4-dihydroxycyclohexanecarbonyl)amino]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 142538167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).