4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H23F2N3O3S — CID 91920561

IUPAC4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O
InChIInChI=1S/C22H23F2N3O3S/c23-18-6-4-16(5-7-18)13-25-21(29)26-10-8-22(9-11-26)27(20(28)15-31(22)30)14-17-2-1-3-19(24)12-17/h1-7,12H,8-11,13-15H2,(H,25,29)
InChIKeyVWRXLRDIIVBZCH-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.76
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 91920561) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID91920561
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O
InChIInChI=1S/C22H23F2N3O3S/c23-18-6-4-16(5-7-18)13-25-21(29)26-10-8-22(9-11-26)27(20(28)15-31(22)30)14-17-2-1-3-19(24)12-17/h1-7,12H,8-11,13-15H2,(H,25,29)
InChIKeyVWRXLRDIIVBZCH-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-8-(4-fluorobenzoyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 164636487
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
N-benzyl-1-[(3-fluorophenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247167
(4S)-8-[(3-fluorophenyl)methylcarbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97130935
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
N-benzyl-6-fluoro-4-oxospiro[1,3-dihydroquinoline-2,4'-piperidine]-1'-carboxamide
CID 155573755
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
1-[(3-fluorophenyl)methyl]-2-oxo-1,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97450559
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 91920561) is 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(NCc1ccc(F)cc1)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is VWRXLRDIIVBZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c23-18-6-4-16(5-7-18)13-25-21(29)26-10-8-22(9-11-26)27(20(28)15-31(22)30)14-17-2-1-3-19(24)12-17/h1-7,12H,8-11,13-15H2,(H,25,29).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 91920561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).