4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H28ClF3N2O3S — CID 130402332

About 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402332) has the molecular formula C25H28ClF3N2O3S and a molecular weight of 529.02 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402332
• Molecular Formula: C25H28ClF3N2O3S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.15
• IUPAC Name: 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(O)CNCC1(O)C2CC[C@H]1CC(Sc1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C25H28ClF3N2O3S/c1-13(32)11-30-12-25(34)15-3-4-16(25)8-18(7-15)35-22-6-14(2-5-19(22)26)24(33)31-17-9-20(27)23(29)21(28)10-17/h2,5-6,9-10,13,15-16,18,30,32,34H,3-4,7-8,11-12H2,1H3,(H,31,33)/t13?,15-,16?,18?,25?/m0/s1
• InChIKey: UHOYZJWSPBXBJG-YSVSCSPQSA-N
• XLogP: 4.99
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402332) is 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide is CC(O)CNCC1(O)C2CC[C@H]1CC(Sc1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is UHOYZJWSPBXBJG-YSVSCSPQSA-N. The full InChI is InChI=1S/C25H28ClF3N2O3S/c1-13(32)11-30-12-25(34)15-3-4-16(25)8-18(7-15)35-22-6-14(2-5-19(22)26)24(33)31-17-9-20(27)23(29)21(28)10-17/h2,5-6,9-10,13,15-16,18,30,32,34H,3-4,7-8,11-12H2,1H3,(H,31,33)/t13?,15-,16?,18?,25?/m0/s1.

What are the key properties of 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 529.02 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).