1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea

C18H19F7N2O — CID 134491466

IUPAC1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C18H19F7N2O/c1-26-15(28)27-14-7-6-12-11-5-3-10(8-9(11)2-4-13(12)14)16(19,17(20,21)22)18(23,24)25/h3,5,8,12-14H,2,4,6-7H2,1H3,(H2,26,27,28)/t12-,13+,14+/m0/s1
InChIKeyONNIMKIDEIJKIU-BFHYXJOUSA-N
MW412.35 g/mol
LogP4.71
Rot. Bonds2

About 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea

1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea (PubChem CID 134491466) has the molecular formula C18H19F7N2O and a molecular weight of 412.35 g/mol. Its IUPAC name is 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea
PubChem CID134491466
Molecular FormulaC18H19F7N2O
Molecular Weight412.35 g/mol
Exact Mass412.14
IUPAC Name1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C18H19F7N2O/c1-26-15(28)27-14-7-6-12-11-5-3-10(8-9(11)2-4-13(12)14)16(19,17(20,21)22)18(23,24)25/h3,5,8,12-14H,2,4,6-7H2,1H3,(H2,26,27,28)/t12-,13+,14+/m0/s1
InChIKeyONNIMKIDEIJKIU-BFHYXJOUSA-N
XLogP4.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea with MolForge

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Related Compounds

1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-(2-methyl-2-naphthalen-2-ylpropyl)urea
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1-(2-fluoroethyl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051110
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CID 25051429
1-(2-fluoroethyl)-3-(5-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 25051430
1-(4-ethyl-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051431
1-(6,7-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(2-fluoroethyl)urea
CID 25051589
1-(2-fluoroethyl)-3-(4-methyl-2,3-dihydro-1H-inden-2-yl)urea
CID 25051593
1-(2-fluoroethyl)-3-(5-methyl-2,3-dihydro-1H-inden-2-yl)urea
CID 25051595
1-Methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea
CID 59981894
1-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]urea
CID 118069870
3,3,3-trifluoro-N-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 134225319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea (CID 134491466) is 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea is CNC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea?
The InChIKey is ONNIMKIDEIJKIU-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H19F7N2O/c1-26-15(28)27-14-7-6-12-11-5-3-10(8-9(11)2-4-13(12)14)16(19,17(20,21)22)18(23,24)25/h3,5,8,12-14H,2,4,6-7H2,1H3,(H2,26,27,28)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea?
1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea has a molecular weight of 412.35 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-methylurea is sourced from PubChem (CID 134491466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).