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

C29H29F8NO4S — CID 134491435

IUPACN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide
SMILESO=C(N[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)C1(O)CCCCC1
InChIInChI=1S/C29H29F8NO4S/c30-19-6-8-20(9-7-19)43(41,42)26-15-12-23(38-24(39)25(40)13-2-1-3-14-25)22(26)10-4-17-16-18(5-11-21(17)26)27(31,28(32,33)34)29(35,36)37/h5-9,11,16,22-23,40H,1-4,10,12-15H2,(H,38,39)/t22-,23+,26+/m0/s1
InChIKeyCBHXZNHHAYIMEF-PPJWLVRDSA-N
MW639.61 g/mol
LogP6.32
Rot. Bonds5

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

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide (PubChem CID 134491435) has the molecular formula C29H29F8NO4S and a molecular weight of 639.61 g/mol. Its IUPAC name is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide
PubChem CID134491435
Molecular FormulaC29H29F8NO4S
Molecular Weight639.61 g/mol
Exact Mass639.17
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide
SMILESO=C(N[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)C1(O)CCCCC1
InChIInChI=1S/C29H29F8NO4S/c30-19-6-8-20(9-7-19)43(41,42)26-15-12-23(38-24(39)25(40)13-2-1-3-14-25)22(26)10-4-17-16-18(5-11-21(17)26)27(31,28(32,33)34)29(35,36)37/h5-9,11,16,22-23,40H,1-4,10,12-15H2,(H,38,39)/t22-,23+,26+/m0/s1
InChIKeyCBHXZNHHAYIMEF-PPJWLVRDSA-N
XLogP6.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide (CID 134491435) is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide is O=C(N[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)C1(O)CCCCC1.
What is the InChIKey of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide?
The InChIKey is CBHXZNHHAYIMEF-PPJWLVRDSA-N. The full InChI is InChI=1S/C29H29F8NO4S/c30-19-6-8-20(9-7-19)43(41,42)26-15-12-23(38-24(39)25(40)13-2-1-3-14-25)22(26)10-4-17-16-18(5-11-21(17)26)27(31,28(32,33)34)29(35,36)37/h5-9,11,16,22-23,40H,1-4,10,12-15H2,(H,38,39)/t22-,23+,26+/m0/s1.
What are the key properties of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide?
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide has a molecular weight of 639.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 134491435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).