1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea

C24H22F8N2O3S — CID 134491464

IUPAC1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-33-20(35)34-19-10-11-21(38(36,37)16-6-4-15(25)5-7-16)17-9-3-14(12-13(17)2-8-18(19)21)22(26,23(27,28)29)24(30,31)32/h3-7,9,12,18-19H,2,8,10-11H2,1H3,(H2,33,34,35)/t18-,19+,21+/m0/s1
InChIKeyPKHDPGAMOUIIJK-QKNQBKEWSA-N
MW570.50 g/mol
LogP5.44
Rot. Bonds4

About 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea

1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea (PubChem CID 134491464) has the molecular formula C24H22F8N2O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea
PubChem CID134491464
Molecular FormulaC24H22F8N2O3S
Molecular Weight570.50 g/mol
Exact Mass570.12
IUPAC Name1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-33-20(35)34-19-10-11-21(38(36,37)16-6-4-15(25)5-7-16)17-9-3-14(12-13(17)2-8-18(19)21)22(26,23(27,28)29)24(30,31)32/h3-7,9,12,18-19H,2,8,10-11H2,1H3,(H2,33,34,35)/t18-,19+,21+/m0/s1
InChIKeyPKHDPGAMOUIIJK-QKNQBKEWSA-N
XLogP5.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea with MolForge

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Related Compounds

N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
CID 134491220
US10435369, Example 119
CID 134491216
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 164
CID 134491279
US10435369, Example 205
CID 134491323
US10435369, Example 200
CID 134491327
US10435369, Example 49
CID 134491397
US10435369, Example 125
CID 134491414
US10435369, Example 201
CID 134491434
US10435369, Example 185
CID 134491442
US10435369, Example 202
CID 134491447

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea (CID 134491464) is 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea is CNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea?
The InChIKey is PKHDPGAMOUIIJK-QKNQBKEWSA-N. The full InChI is InChI=1S/C24H22F8N2O3S/c1-33-20(35)34-19-10-11-21(38(36,37)16-6-4-15(25)5-7-16)17-9-3-14(12-13(17)2-8-18(19)21)22(26,23(27,28)29)24(30,31)32/h3-7,9,12,18-19H,2,8,10-11H2,1H3,(H2,33,34,35)/t18-,19+,21+/m0/s1.
What are the key properties of 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea?
1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea has a molecular weight of 570.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-methylurea is sourced from PubChem (CID 134491464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).