1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea

C40H53F7N6O6S2 — CID 137403627

IUPAC1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2CCN(CC(F)(F)F)C(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCCN1CC(F)(F)F
InChIInChI=1S/C40H53F7N6O6S2/c1-23(2)31-19-28(41)20-32(36(31)49-38(55)50-60(56,57)33-12-4-5-14-52(33)21-39(42,43)44)24(3)16-25-13-15-53(22-40(45,46)47)34(17-25)61(58,59)51-37(54)48-35-29-10-6-8-26(29)18-27-9-7-11-30(27)35/h18-20,23-25,33-34H,4-17,21-22H2,1-3H3,(H2,48,51,54)(H2,49,50,55)
InChIKeyWNESBFSEFGEHBC-UHFFFAOYSA-N
MW911.02 g/mol
LogP8.00
Rot. Bonds12

About 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea

1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea (PubChem CID 137403627) has the molecular formula C40H53F7N6O6S2 and a molecular weight of 911.02 g/mol. Its IUPAC name is 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea
PubChem CID137403627
Molecular FormulaC40H53F7N6O6S2
Molecular Weight911.02 g/mol
Exact Mass910.34
IUPAC Name1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)CC2CCN(CC(F)(F)F)C(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCCN1CC(F)(F)F
InChIInChI=1S/C40H53F7N6O6S2/c1-23(2)31-19-28(41)20-32(36(31)49-38(55)50-60(56,57)33-12-4-5-14-52(33)21-39(42,43)44)24(3)16-25-13-15-53(22-40(45,46)47)34(17-25)61(58,59)51-37(54)48-35-29-10-6-8-26(29)18-27-9-7-11-30(27)35/h18-20,23-25,33-34H,4-17,21-22H2,1-3H3,(H2,48,51,54)(H2,49,50,55)
InChIKeyWNESBFSEFGEHBC-UHFFFAOYSA-N
XLogP8.00
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea (CID 137403627) is 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)CC2CCN(CC(F)(F)F)C(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)c1NC(=O)NS(=O)(=O)C1CCCCN1CC(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea?
The InChIKey is WNESBFSEFGEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F7N6O6S2/c1-23(2)31-19-28(41)20-32(36(31)49-38(55)50-60(56,57)33-12-4-5-14-52(33)21-39(42,43)44)24(3)16-25-13-15-53(22-40(45,46)47)34(17-25)61(58,59)51-37(54)48-35-29-10-6-8-26(29)18-27-9-7-11-30(27)35/h18-20,23-25,33-34H,4-17,21-22H2,1-3H3,(H2,48,51,54)(H2,49,50,55).
What are the key properties of 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea?
1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea has a molecular weight of 911.02 g/mol, XLogP of 8.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[1-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]-6-propan-2-ylphenyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylurea is sourced from PubChem (CID 137403627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).