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

C27H25F8NO4S — CID 134491641

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NCC1(O)CC1)[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/C27H25F8NO4S/c28-17-3-5-18(6-4-17)41(39,40)24-10-9-19(22(37)36-14-23(38)11-12-23)21(24)7-1-15-13-16(2-8-20(15)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,13,19,21,38H,1,7,9-12,14H2,(H,36,37)/t19-,21+,24-/m1/s1
InChIKeyCKLLZSBEJCDVBN-NHCICSSKSA-N
MW611.55 g/mol
LogP5.40
Rot. Bonds6

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

(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491641) has the molecular formula C27H25F8NO4S and a molecular weight of 611.55 g/mol. Its IUPAC name is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491641
Molecular FormulaC27H25F8NO4S
Molecular Weight611.55 g/mol
Exact Mass611.14
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NCC1(O)CC1)[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/C27H25F8NO4S/c28-17-3-5-18(6-4-17)41(39,40)24-10-9-19(22(37)36-14-23(38)11-12-23)21(24)7-1-15-13-16(2-8-20(15)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,13,19,21,38H,1,7,9-12,14H2,(H,36,37)/t19-,21+,24-/m1/s1
InChIKeyCKLLZSBEJCDVBN-NHCICSSKSA-N
XLogP5.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-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)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491641) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is O=C(NCC1(O)CC1)[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)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is CKLLZSBEJCDVBN-NHCICSSKSA-N. The full InChI is InChI=1S/C27H25F8NO4S/c28-17-3-5-18(6-4-17)41(39,40)24-10-9-19(22(37)36-14-23(38)11-12-23)21(24)7-1-15-13-16(2-8-20(15)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,13,19,21,38H,1,7,9-12,14H2,(H,36,37)/t19-,21+,24-/m1/s1.
What are the key properties of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 611.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(1-hydroxycyclopropyl)methyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).