N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H20F5N3O2S — CID 42664788

IUPACN-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F5N3O2S/c23-17-6-5-16(13-18(17)24)28-20(32)29-9-7-21(8-10-29)30(11-12-33-21)19(31)14-1-3-15(4-2-14)22(25,26)27/h1-6,13H,7-12H2,(H,28,32)
InChIKeyZYNSFDNZZZVBBL-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.20
Rot. Bonds2

About N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 42664788) has the molecular formula C22H20F5N3O2S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID42664788
Molecular FormulaC22H20F5N3O2S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC NameN-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F5N3O2S/c23-17-6-5-16(13-18(17)24)28-20(32)29-9-7-21(8-10-29)30(11-12-33-21)19(31)14-1-3-15(4-2-14)22(25,26)27/h1-6,13H,7-12H2,(H,28,32)
InChIKeyZYNSFDNZZZVBBL-UHFFFAOYSA-N
XLogP5.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 42664788) is N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ZYNSFDNZZZVBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O2S/c23-17-6-5-16(13-18(17)24)28-20(32)29-9-7-21(8-10-29)30(11-12-33-21)19(31)14-1-3-15(4-2-14)22(25,26)27/h1-6,13H,7-12H2,(H,28,32).
What are the key properties of N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).