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

C22H24F7NO2 — CID 155031812

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

(3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (PubChem CID 155031812) has the molecular formula C22H24F7NO2 and a molecular weight of 467.43 g/mol. Its IUPAC name is (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

• Compound Name: (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
• PubChem CID: 155031812
• Molecular Formula: C22H24F7NO2
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.17
• IUPAC Name: (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
• SMILES: O=C(NCC1(O)CCC1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
• InChI: InChI=1S/C22H24F7NO2/c23-20(21(24,25)26,22(27,28)29)13-3-5-14-12(10-13)2-4-16-15(14)6-7-17(16)18(31)30-11-19(32)8-1-9-19/h3,5,10,15-17,32H,1-2,4,6-9,11H2,(H,30,31)/t15-,16?,17+/m0/s1
• InChIKey: NSVJPXYILGKDBS-RPCGPGEBSA-N
• XLogP: 5.06
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?

The IUPAC name of (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide (CID 155031812) is (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide.

What is the SMILES notation for (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?

The canonical SMILES for (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is O=C(NCC1(O)CCC1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.

What is the InChIKey of (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?

The InChIKey is NSVJPXYILGKDBS-RPCGPGEBSA-N. The full InChI is InChI=1S/C22H24F7NO2/c23-20(21(24,25)26,22(27,28)29)13-3-5-14-12(10-13)2-4-16-15(14)6-7-17(16)18(31)30-11-19(32)8-1-9-19/h3,5,10,15-17,32H,1-2,4,6-9,11H2,(H,30,31)/t15-,16?,17+/m0/s1.

What are the key properties of (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide?

(3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclobutyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 155031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).