4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one

C23H21F3IN5O3S — CID 89452997

IUPAC4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)CCC(F)(F)F)C[C@H]4I)n23)cc1
InChIInChI=1S/C23H21F3IN5O3S/c1-14-2-4-15(5-3-14)36(34,35)31-9-7-18-22(31)29-11-20-28-10-19(32(18)20)16-12-30(13-17(16)27)21(33)6-8-23(24,25)26/h2-5,7,9-11,16-17H,6,8,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyXLKUQGDUGQTDCM-DLBZAZTESA-N
MW631.42 g/mol
LogP4.30
Rot. Bonds5

About 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 89452997) has the molecular formula C23H21F3IN5O3S and a molecular weight of 631.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID89452997
Molecular FormulaC23H21F3IN5O3S
Molecular Weight631.42 g/mol
Exact Mass631.04
IUPAC Name4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)CCC(F)(F)F)C[C@H]4I)n23)cc1
InChIInChI=1S/C23H21F3IN5O3S/c1-14-2-4-15(5-3-14)36(34,35)31-9-7-18-22(31)29-11-20-28-10-19(32(18)20)16-12-30(13-17(16)27)21(33)6-8-23(24,25)26/h2-5,7,9-11,16-17H,6,8,12-13H2,1H3/t16-,17+/m0/s1
InChIKeyXLKUQGDUGQTDCM-DLBZAZTESA-N
XLogP4.30
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one (CID 89452997) is 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)CCC(F)(F)F)C[C@H]4I)n23)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is XLKUQGDUGQTDCM-DLBZAZTESA-N. The full InChI is InChI=1S/C23H21F3IN5O3S/c1-14-2-4-15(5-3-14)36(34,35)31-9-7-18-22(31)29-11-20-28-10-19(32(18)20)16-12-30(13-17(16)27)21(33)6-8-23(24,25)26/h2-5,7,9-11,16-17H,6,8,12-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 631.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S,4R)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 89452997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).