N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H18F7N3O2S — CID 46113095

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H18F7N3O2S/c23-15-1-3-17(4-2-15)32-18(33)12-35-20(32)5-7-31(8-6-20)19(34)30-16-10-13(21(24,25)26)9-14(11-16)22(27,28)29/h1-4,9-11H,5-8,12H2,(H,30,34)
InChIKeyBVPCHUUSDYVGCI-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.97
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46113095) has the molecular formula C22H18F7N3O2S and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46113095
Molecular FormulaC22H18F7N3O2S
Molecular Weight521.46 g/mol
Exact Mass521.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C22H18F7N3O2S/c23-15-1-3-17(4-2-15)32-18(33)12-35-20(32)5-7-31(8-6-20)19(34)30-16-10-13(21(24,25)26)9-14(11-16)22(27,28)29/h1-4,9-11H,5-8,12H2,(H,30,34)
InChIKeyBVPCHUUSDYVGCI-UHFFFAOYSA-N
XLogP5.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42883197
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
N-(4-bromophenyl)-4-(4-chlorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113065
N-(4-cyanophenyl)-4-(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882989
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
N-(4-chlorophenyl)-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113142
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774108
4-(4-chlorophenyl)-N-(2-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113074
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23072101

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46113095) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is BVPCHUUSDYVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N3O2S/c23-15-1-3-17(4-2-15)32-18(33)12-35-20(32)5-7-31(8-6-20)19(34)30-16-10-13(21(24,25)26)9-14(11-16)22(27,28)29/h1-4,9-11H,5-8,12H2,(H,30,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 521.46 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46113095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).