N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane

C31H38F4N4O2S2 — CID 171543234

IUPACN-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane
SMILESCOC1(C(=O)NSc2cc(F)c(N)c(C#N)c2)CCCCC1.Fc1ccc(SCCCCN2CC3(C2)CC(F)(F)C3)cc1
InChIInChI=1S/C16H20F3NS.C15H18FN3O2S/c17-13-3-5-14(6-4-13)21-8-2-1-7-20-11-15(12-20)9-16(18,19)10-15;1-21-15(5-3-2-4-6-15)14(20)19-22-11-7-10(9-17)13(18)12(16)8-11/h3-6H,1-2,7-12H2;7-8H,2-6,18H2,1H3,(H,19,20)
InChIKeyLGODHXHZQIZHOY-UHFFFAOYSA-N
MW638.80 g/mol
LogP7.18
Rot. Bonds10

About N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane

N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane (PubChem CID 171543234) has the molecular formula C31H38F4N4O2S2 and a molecular weight of 638.80 g/mol. Its IUPAC name is N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound NameN-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane
PubChem CID171543234
Molecular FormulaC31H38F4N4O2S2
Molecular Weight638.80 g/mol
Exact Mass638.24
IUPAC NameN-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane
SMILESCOC1(C(=O)NSc2cc(F)c(N)c(C#N)c2)CCCCC1.Fc1ccc(SCCCCN2CC3(C2)CC(F)(F)C3)cc1
InChIInChI=1S/C16H20F3NS.C15H18FN3O2S/c17-13-3-5-14(6-4-13)21-8-2-1-7-20-11-15(12-20)9-16(18,19)10-15;1-21-15(5-3-2-4-6-15)14(20)19-22-11-7-10(9-17)13(18)12(16)8-11/h3-6H,1-2,7-12H2;7-8H,2-6,18H2,1H3,(H,19,20)
InChIKeyLGODHXHZQIZHOY-UHFFFAOYSA-N
XLogP7.18
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane?
The IUPAC name of N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane (CID 171543234) is N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane is COC1(C(=O)NSc2cc(F)c(N)c(C#N)c2)CCCCC1.Fc1ccc(SCCCCN2CC3(C2)CC(F)(F)C3)cc1.
What is the InChIKey of N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane?
The InChIKey is LGODHXHZQIZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NS.C15H18FN3O2S/c17-13-3-5-14(6-4-13)21-8-2-1-7-20-11-15(12-20)9-16(18,19)10-15;1-21-15(5-3-2-4-6-15)14(20)19-22-11-7-10(9-17)13(18)12(16)8-11/h3-6H,1-2,7-12H2;7-8H,2-6,18H2,1H3,(H,19,20).
What are the key properties of N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane?
N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane has a molecular weight of 638.80 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-cyano-5-fluorophenyl)sulfanyl-1-methoxycyclohexane-1-carboxamide;6,6-difluoro-2-[4-(4-fluorophenyl)sulfanylbutyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 171543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).