1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

C22H22F3N7O3S — CID 175816665

IUPAC1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)ncn4N2CCC(NC(=O)NCC(F)(F)F)C2)cc1
InChIInChI=1S/C22H22F3N7O3S/c1-14-2-4-16(5-3-14)36(34,35)32-9-7-17-19-18(10-26-20(17)32)28-13-31(19)30-8-6-15(11-30)29-21(33)27-12-22(23,24)25/h2-5,7,9-10,13,15H,6,8,11-12H2,1H3,(H2,27,29,33)
InChIKeyHPUJYYPPXILUFG-UHFFFAOYSA-N
MW521.53 g/mol
LogP2.50
Rot. Bonds5

About 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 175816665) has the molecular formula C22H22F3N7O3S and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID175816665
Molecular FormulaC22H22F3N7O3S
Molecular Weight521.53 g/mol
Exact Mass521.15
IUPAC Name1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)ncn4N2CCC(NC(=O)NCC(F)(F)F)C2)cc1
InChIInChI=1S/C22H22F3N7O3S/c1-14-2-4-16(5-3-14)36(34,35)32-9-7-17-19-18(10-26-20(17)32)28-13-31(19)30-8-6-15(11-30)29-21(33)27-12-22(23,24)25/h2-5,7,9-10,13,15H,6,8,11-12H2,1H3,(H2,27,29,33)
InChIKeyHPUJYYPPXILUFG-UHFFFAOYSA-N
XLogP2.50
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 175816665) is 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1ccc(S(=O)(=O)n2ccc3c4c(cnc32)ncn4N2CCC(NC(=O)NCC(F)(F)F)C2)cc1.
What is the InChIKey of 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HPUJYYPPXILUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S/c1-14-2-4-16(5-3-14)36(34,35)32-9-7-17-19-18(10-26-20(17)32)28-13-31(19)30-8-6-15(11-30)29-21(33)27-12-22(23,24)25/h2-5,7,9-10,13,15H,6,8,11-12H2,1H3,(H2,27,29,33).
What are the key properties of 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 521.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 175816665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).