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

C22H22F9NO — CID 134491265

IUPAC(3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)C1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H22F9NO/c23-19(24)8-7-13(10-19)32-18(33)17-6-5-15-14-4-2-12(9-11(14)1-3-16(15)17)20(25,21(26,27)28)22(29,30)31/h2,4,9,13,15-17H,1,3,5-8,10H2,(H,32,33)/t13?,15-,16+,17+/m0/s1
InChIKeyBXDBYKNFRZNJET-ZKWWWUMQSA-N
MW487.41 g/mol
LogP6.34
Rot. Bonds3

About (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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 134491265) has the molecular formula C22H22F9NO and a molecular weight of 487.41 g/mol. Its IUPAC name is (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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 CID134491265
Molecular FormulaC22H22F9NO
Molecular Weight487.41 g/mol
Exact Mass487.16
IUPAC Name(3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)C1)[C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H22F9NO/c23-19(24)8-7-13(10-19)32-18(33)17-6-5-15-14-4-2-12(9-11(14)1-3-16(15)17)20(25,21(26,27)28)22(29,30)31/h2,4,9,13,15-17H,1,3,5-8,10H2,(H,32,33)/t13?,15-,16+,17+/m0/s1
InChIKeyBXDBYKNFRZNJET-ZKWWWUMQSA-N
XLogP6.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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 134491265) is (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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 O=C(NC1CCC(F)(F)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)-N-(3,3-difluorocyclopentyl)-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 BXDBYKNFRZNJET-ZKWWWUMQSA-N. The full InChI is InChI=1S/C22H22F9NO/c23-19(24)8-7-13(10-19)32-18(33)17-6-5-15-14-4-2-12(9-11(14)1-3-16(15)17)20(25,21(26,27)28)22(29,30)31/h2,4,9,13,15-17H,1,3,5-8,10H2,(H,32,33)/t13?,15-,16+,17+/m0/s1.
What are the key properties of (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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-(3,3-difluorocyclopentyl)-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 487.41 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9bR)-N-(3,3-difluorocyclopentyl)-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 134491265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).