4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide

C22H16F4N4O3S — CID 77461273

IUPAC4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F
InChIInChI=1S/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/m1/s1
InChIKeyQKKPJFTYJCXESR-OAQYLSRUSA-N
MW492.40 g/mol
LogP2.90
Rot. Bonds3

About 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide

4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 77461273) has the molecular formula C22H16F4N4O3S and a molecular weight of 492.40 g/mol. Its IUPAC name is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID77461273
Molecular FormulaC22H16F4N4O3S
Molecular Weight492.40 g/mol
Exact Mass492.09
IUPAC Name4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F
InChIInChI=1S/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/m1/s1
InChIKeyQKKPJFTYJCXESR-OAQYLSRUSA-N
XLogP2.90
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity908

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 15951527
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
CID 11957756
N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide
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N-methyl-4-[5-(hydroxymethyl)-5-methyl-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide
CID 86697032
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 89541678
4-{3-[4-Cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-thioxo-1-imidazolidinyl}-2-fluoro-N~1~-methylbenzamide
CID 89541680
4-[(5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 89542198
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-8-oxa-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 89553258
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide
CID 89553307

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide (CID 77461273) is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F.
What is the InChIKey of 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is QKKPJFTYJCXESR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/m1/s1.
What are the key properties of 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide?
4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 492.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 77461273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).