(3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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

C28H25F10NO3S — CID 134491262

IUPAC(3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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(NC1CCC(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/C28H25F10NO3S/c29-17-3-5-19(6-4-17)43(41,42)25-12-10-20(23(40)39-18-9-11-24(30,31)14-18)22(25)7-1-15-13-16(2-8-21(15)25)26(32,27(33,34)35)28(36,37)38/h2-6,8,13,18,20,22H,1,7,9-12,14H2,(H,39,40)/t18?,20-,22+,25-/m1/s1
InChIKeyJHHDINUQADWLSR-QVAYSRPASA-N
MW645.56 g/mol
LogP7.06
Rot. Bonds5

About (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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-difluorocyclopentyl)-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 134491262) has the molecular formula C28H25F10NO3S and a molecular weight of 645.56 g/mol. Its IUPAC name is (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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-difluorocyclopentyl)-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 CID134491262
Molecular FormulaC28H25F10NO3S
Molecular Weight645.56 g/mol
Exact Mass645.14
IUPAC Name(3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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(NC1CCC(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/C28H25F10NO3S/c29-17-3-5-19(6-4-17)43(41,42)25-12-10-20(23(40)39-18-9-11-24(30,31)14-18)22(25)7-1-15-13-16(2-8-21(15)25)26(32,27(33,34)35)28(36,37)38/h2-6,8,13,18,20,22H,1,7,9-12,14H2,(H,39,40)/t18?,20-,22+,25-/m1/s1
InChIKeyJHHDINUQADWLSR-QVAYSRPASA-N
XLogP7.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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-difluorocyclopentyl)-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 134491262) is (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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-difluorocyclopentyl)-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-difluorocyclopentyl)-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(NC1CCC(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-difluorocyclopentyl)-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 JHHDINUQADWLSR-QVAYSRPASA-N. The full InChI is InChI=1S/C28H25F10NO3S/c29-17-3-5-19(6-4-17)43(41,42)25-12-10-20(23(40)39-18-9-11-24(30,31)14-18)22(25)7-1-15-13-16(2-8-21(15)25)26(32,27(33,34)35)28(36,37)38/h2-6,8,13,18,20,22H,1,7,9-12,14H2,(H,39,40)/t18?,20-,22+,25-/m1/s1.
What are the key properties of (3R,3aS,9bS)-N-(3,3-difluorocyclopentyl)-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-difluorocyclopentyl)-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 645.56 g/mol, XLogP of 7.06, 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-difluorocyclopentyl)-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 134491262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).