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

C21H23F7N2O — CID 134491289

IUPAC(3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESNC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C21H23F7N2O/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)30-13-8-12(29)9-13/h2,4,7,12-13,15-17H,1,3,5-6,8-9,29H2,(H,30,31)/t12?,13?,15-,16+,17+/m0/s1
InChIKeyAQOIYADDCUWXOA-QDYZITAZSA-N
MW452.41 g/mol
LogP4.64
Rot. Bonds3

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

(3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491289) has the molecular formula C21H23F7N2O and a molecular weight of 452.41 g/mol. Its IUPAC name is (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491289
Molecular FormulaC21H23F7N2O
Molecular Weight452.41 g/mol
Exact Mass452.17
IUPAC Name(3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESNC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C21H23F7N2O/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)30-13-8-12(29)9-13/h2,4,7,12-13,15-17H,1,3,5-6,8-9,29H2,(H,30,31)/t12?,13?,15-,16+,17+/m0/s1
InChIKeyAQOIYADDCUWXOA-QDYZITAZSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 134491289) is (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is NC1CC(NC(=O)[C@@H]2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1.
What is the InChIKey of (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is AQOIYADDCUWXOA-QDYZITAZSA-N. The full InChI is InChI=1S/C21H23F7N2O/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)30-13-8-12(29)9-13/h2,4,7,12-13,15-17H,1,3,5-6,8-9,29H2,(H,30,31)/t12?,13?,15-,16+,17+/m0/s1.
What are the key properties of (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?
(3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-N-(3-aminocyclobutyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).