N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide

C27H36F3N3O2S2 — CID 171542862

About N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide

N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide (PubChem CID 171542862) has the molecular formula C27H36F3N3O2S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide
• PubChem CID: 171542862
• Molecular Formula: C27H36F3N3O2S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide
• SMILES: COC1(C(=O)NSc2cc(F)c(NC(CCN(C)C)CSc3ccc(F)cc3)c(F)c2)CCCCCC1
• InChI: InChI=1S/C27H36F3N3O2S2/c1-33(2)15-12-20(18-36-21-10-8-19(28)9-11-21)31-25-23(29)16-22(17-24(25)30)37-32-26(34)27(35-3)13-6-4-5-7-14-27/h8-11,16-17,20,31H,4-7,12-15,18H2,1-3H3,(H,32,34)
• InChIKey: ZIXXZUCJIFMBTR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide?

The IUPAC name of N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide (CID 171542862) is N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide.

What is the SMILES notation for N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide?

The canonical SMILES for N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide is COC1(C(=O)NSc2cc(F)c(NC(CCN(C)C)CSc3ccc(F)cc3)c(F)c2)CCCCCC1.

What is the InChIKey of N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide?

The InChIKey is ZIXXZUCJIFMBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O2S2/c1-33(2)15-12-20(18-36-21-10-8-19(28)9-11-21)31-25-23(29)16-22(17-24(25)30)37-32-26(34)27(35-3)13-6-4-5-7-14-27/h8-11,16-17,20,31H,4-7,12-15,18H2,1-3H3,(H,32,34).

What are the key properties of N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide?

N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide has a molecular weight of 555.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)-1-(4-fluorophenyl)sulfanylbutan-2-yl]amino]-3,5-difluorophenyl]sulfanyl-1-methoxycycloheptane-1-carboxamide is sourced from PubChem (CID 171542862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).