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-hydroxyethyl)urea

C19H21F7N2O2 — CID 134491325

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-hydroxyethyl)urea
SMILESO=C(NCCO)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C19H21F7N2O2/c20-17(18(21,22)23,19(24,25)26)11-2-4-12-10(9-11)1-3-14-13(12)5-6-15(14)28-16(30)27-7-8-29/h2,4,9,13-15,29H,1,3,5-8H2,(H2,27,28,30)/t13-,14+,15+/m0/s1
InChIKeyXWFFXHQZZLFJFC-RRFJBIMHSA-N
MW442.38 g/mol
LogP4.08
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-hydroxyethyl)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-hydroxyethyl)urea (PubChem CID 134491325) has the molecular formula C19H21F7N2O2 and a molecular weight of 442.38 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-hydroxyethyl)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-hydroxyethyl)urea
PubChem CID134491325
Molecular FormulaC19H21F7N2O2
Molecular Weight442.38 g/mol
Exact Mass442.15
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-hydroxyethyl)urea
SMILESO=C(NCCO)N[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C19H21F7N2O2/c20-17(18(21,22)23,19(24,25)26)11-2-4-12-10(9-11)1-3-14-13(12)5-6-15(14)28-16(30)27-7-8-29/h2,4,9,13-15,29H,1,3,5-8H2,(H2,27,28,30)/t13-,14+,15+/m0/s1
InChIKeyXWFFXHQZZLFJFC-RRFJBIMHSA-N
XLogP4.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.08
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-hydroxyethyl)urea with MolForge

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Related Compounds

3-(1,2,3,3a,4,5-Hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 86790789
N-[(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]acetamide
CID 134491202
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134491276
(2-hydroxy-2-methylpropyl) N-[(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]carbamate
CID 134491449
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
(3R,4S)-N-[(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]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 134491474
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
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 134510855
N-[(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]-2-(2-hydroxy-2-methylpropyl)-3-oxopyrazolidine-1-carboxamide
CID 134510909
N-[(3S,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]-2-hydroxyacetamide
CID 134510953
N-[(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]-2-hydroxyacetamide
CID 134510955
(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
CID 155031788

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-hydroxyethyl)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-hydroxyethyl)urea (CID 134491325) 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-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)urea is O=C(NCCO)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-hydroxyethyl)urea?
The InChIKey is XWFFXHQZZLFJFC-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H21F7N2O2/c20-17(18(21,22)23,19(24,25)26)11-2-4-12-10(9-11)1-3-14-13(12)5-6-15(14)28-16(30)27-7-8-29/h2,4,9,13-15,29H,1,3,5-8H2,(H2,27,28,30)/t13-,14+,15+/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-hydroxyethyl)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-hydroxyethyl)urea has a molecular weight of 442.38 g/mol, XLogP of 4.08, 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-hydroxyethyl)urea is sourced from PubChem (CID 134491325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).