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-(2-hydroxy-2-methylpropyl)urea

C21H25F7N2O2 — CID 134491534

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-(2-hydroxy-2-methylpropyl)urea
SMILESCC(C)(O)CNC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H25F7N2O2/c1-18(2,32)10-29-17(31)30-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,32H,3,5,7-8,10H2,1-2H3,(H2,29,30,31)/t14-,15+,16+/m0/s1
InChIKeyPMVUTBSPFNAYLH-ARFHVFGLSA-N
MW470.43 g/mol
LogP4.85
Rot. Bonds4

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-(2-hydroxy-2-methylpropyl)urea

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-(2-hydroxy-2-methylpropyl)urea (PubChem CID 134491534) has the molecular formula C21H25F7N2O2 and a molecular weight of 470.43 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-(2-hydroxy-2-methylpropyl)urea.

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-(2-hydroxy-2-methylpropyl)urea
PubChem CID134491534
Molecular FormulaC21H25F7N2O2
Molecular Weight470.43 g/mol
Exact Mass470.18
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-(2-hydroxy-2-methylpropyl)urea
SMILESCC(C)(O)CNC(=O)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H25F7N2O2/c1-18(2,32)10-29-17(31)30-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,32H,3,5,7-8,10H2,1-2H3,(H2,29,30,31)/t14-,15+,16+/m0/s1
InChIKeyPMVUTBSPFNAYLH-ARFHVFGLSA-N
XLogP4.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-hydroxy-2-methylpropyl)urea with MolForge

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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-(2-hydroxy-2-methylpropyl)urea?
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-(2-hydroxy-2-methylpropyl)urea (CID 134491534) 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-(2-hydroxy-2-methylpropyl)urea.
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-(2-hydroxy-2-methylpropyl)urea?
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-(2-hydroxy-2-methylpropyl)urea is CC(C)(O)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-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is PMVUTBSPFNAYLH-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H25F7N2O2/c1-18(2,32)10-29-17(31)30-16-8-7-14-13-6-4-12(9-11(13)3-5-15(14)16)19(22,20(23,24)25)21(26,27)28/h4,6,9,14-16,32H,3,5,7-8,10H2,1-2H3,(H2,29,30,31)/t14-,15+,16+/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-(2-hydroxy-2-methylpropyl)urea?
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-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 470.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 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-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 134491534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).