(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

C27H23F10NO3S — CID 134491268

IUPAC(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H23F10NO3S/c28-16-3-5-18(6-4-16)42(40,41)24-10-9-19(22(39)38-17-12-23(29,30)13-17)21(24)7-1-14-11-15(2-8-20(14)24)25(31,26(32,33)34)27(35,36)37/h2-6,8,11,17,19,21H,1,7,9-10,12-13H2,(H,38,39)/t19-,21+,24-/m1/s1
InChIKeyQCQJVASKZWHKBC-NHCICSSKSA-N
MW631.53 g/mol
LogP6.67
Rot. Bonds5

About (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491268) has the molecular formula C27H23F10NO3S and a molecular weight of 631.53 g/mol. Its IUPAC name is (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491268
Molecular FormulaC27H23F10NO3S
Molecular Weight631.53 g/mol
Exact Mass631.12
IUPAC Name(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H23F10NO3S/c28-16-3-5-18(6-4-16)42(40,41)24-10-9-19(22(39)38-17-12-23(29,30)13-17)21(24)7-1-14-11-15(2-8-20(14)24)25(31,26(32,33)34)27(35,36)37/h2-6,8,11,17,19,21H,1,7,9-10,12-13H2,(H,38,39)/t19-,21+,24-/m1/s1
InChIKeyQCQJVASKZWHKBC-NHCICSSKSA-N
XLogP6.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide with MolForge

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Related Compounds

N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-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-hydroxy-2-methylpropanamide
CID 134491220
US10435369, Example 155
CID 134491435
US10435369, Example 60
CID 134491189
US10435369, Example 119
CID 134491216
US10435369, Example 62
CID 134491236
US10435369, Example 68
CID 134491262
US10435369, Example 24
CID 134491273
US10435369, Example 164
CID 134491279
US10435369, Example 4
CID 134491312
US10435369, Example 26
CID 134491318
US10435369, Example 67
CID 134491360
US10435369, Example 58
CID 134491370

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491268) is (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is O=C(NC1CC(F)(F)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is QCQJVASKZWHKBC-NHCICSSKSA-N. The full InChI is InChI=1S/C27H23F10NO3S/c28-16-3-5-18(6-4-16)42(40,41)24-10-9-19(22(39)38-17-12-23(29,30)13-17)21(24)7-1-14-11-15(2-8-20(14)24)25(31,26(32,33)34)27(35,36)37/h2-6,8,11,17,19,21H,1,7,9-10,12-13H2,(H,38,39)/t19-,21+,24-/m1/s1.
What are the key properties of (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
(3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 631.53 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-N-(3,3-difluorocyclobutyl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).