4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C25H30ClF3N2O4S — CID 145366628

About 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145366628) has the molecular formula C25H30ClF3N2O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 145366628
• Molecular Formula: C25H30ClF3N2O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(CO)NCCOCC(CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl)C1(C)CC1O
• InChI: InChI=1S/C25H30ClF3N2O4S/c1-14(11-32)30-5-6-35-12-16(25(2)10-22(25)33)13-36-21-7-15(3-4-18(21)26)24(34)31-17-8-19(27)23(29)20(28)9-17/h3-4,7-9,14,16,22,30,32-33H,5-6,10-13H2,1-2H3,(H,31,34)
• InChIKey: LRJPPIPHTVNAHK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 145366628) is 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC(CO)NCCOCC(CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl)C1(C)CC1O.

What is the InChIKey of 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is LRJPPIPHTVNAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O4S/c1-14(11-32)30-5-6-35-12-16(25(2)10-22(25)33)13-36-21-7-15(3-4-18(21)26)24(34)31-17-8-19(27)23(29)20(28)9-17/h3-4,7-9,14,16,22,30,32-33H,5-6,10-13H2,1-2H3,(H,31,34).

What are the key properties of 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 547.04 g/mol, XLogP of 4.48, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).