methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate

C26H30ClF3N2O5S — CID 130425210

About methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate

methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate (PubChem CID 130425210) has the molecular formula C26H30ClF3N2O5S and a molecular weight of 575.05 g/mol. Its IUPAC name is methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate
• PubChem CID: 130425210
• Molecular Formula: C26H30ClF3N2O5S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.15
• IUPAC Name: methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate
• SMILES: CCCC(C)C(CC(C)OC(=O)N(C)C(=O)OC)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C26H30ClF3N2O5S/c1-6-7-14(2)21(10-15(3)37-26(35)32(4)25(34)36-5)38-22-11-16(8-9-18(22)27)24(33)31-17-12-19(28)23(30)20(29)13-17/h8-9,11-15,21H,6-7,10H2,1-5H3,(H,31,33)
• InChIKey: BFEOEWAVNJIVGU-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate?

The IUPAC name of methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate (CID 130425210) is methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate.

What is the SMILES notation for methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate?

The canonical SMILES for methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate is CCCC(C)C(CC(C)OC(=O)N(C)C(=O)OC)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate?

The InChIKey is BFEOEWAVNJIVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N2O5S/c1-6-7-14(2)21(10-15(3)37-26(35)32(4)25(34)36-5)38-22-11-16(8-9-18(22)27)24(33)31-17-12-19(28)23(30)20(29)13-17/h8-9,11-15,21H,6-7,10H2,1-5H3,(H,31,33).

What are the key properties of methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate?

methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate has a molecular weight of 575.05 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate is sourced from PubChem (CID 130425210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).