(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide

C21H22F7NO2 — CID 134491274

IUPAC(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CC(O)C1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)11-2-4-14-10(7-11)1-3-16-15(14)5-6-17(16)18(31)29-12-8-13(30)9-12/h2,4,7,12-13,15-17,30H,1,3,5-6,8-9H2,(H,29,31)/t12?,13?,15-,16+,17+/m0/s1
InChIKeyQBTTWOKQUZCVEI-QDYZITAZSA-N
MW453.40 g/mol
LogP4.67
Rot. Bonds3

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

(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491274) has the molecular formula C21H22F7NO2 and a molecular weight of 453.40 g/mol. Its IUPAC name is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491274
Molecular FormulaC21H22F7NO2
Molecular Weight453.40 g/mol
Exact Mass453.15
IUPAC Name(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CC(O)C1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)11-2-4-14-10(7-11)1-3-16-15(14)5-6-17(16)18(31)29-12-8-13(30)9-12/h2,4,7,12-13,15-17,30H,1,3,5-6,8-9H2,(H,29,31)/t12?,13?,15-,16+,17+/m0/s1
InChIKeyQBTTWOKQUZCVEI-QDYZITAZSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491274) is (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(NC1CC(O)C1)[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 (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is QBTTWOKQUZCVEI-QDYZITAZSA-N. The full InChI is InChI=1S/C21H22F7NO2/c22-19(20(23,24)25,21(26,27)28)11-2-4-14-10(7-11)1-3-16-15(14)5-6-17(16)18(31)29-12-8-13(30)9-12/h2,4,7,12-13,15-17,30H,1,3,5-6,8-9H2,(H,29,31)/t12?,13?,15-,16+,17+/m0/s1.
What are the key properties of (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxycyclobutyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).