N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide

C28H37F3N2O4S — CID 134955035

IUPACN-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
SMILESC=CCCCCN(C(=O)C(F)(F)F)[C@@H](/C=C/C)C[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H37F3N2O4S/c1-4-6-7-8-15-33(26(35)28(29,30)31)23(9-5-2)18-27-19-24(34)17-22(27)14-16-32(20-27)38(36,37)25-12-10-21(3)11-13-25/h4-5,9-13,22-23H,1,6-8,14-20H2,2-3H3/b9-5+/t22-,23-,27-/m0/s1
InChIKeyFXZWQCBGUXYCBC-TZTVCMBKSA-N
MW554.68 g/mol
LogP5.44
Rot. Bonds11

About N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide

N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide (PubChem CID 134955035) has the molecular formula C28H37F3N2O4S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide.

Molecular Properties

Compound NameN-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
PubChem CID134955035
Molecular FormulaC28H37F3N2O4S
Molecular Weight554.68 g/mol
Exact Mass554.24
IUPAC NameN-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
SMILESC=CCCCCN(C(=O)C(F)(F)F)[C@@H](/C=C/C)C[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H37F3N2O4S/c1-4-6-7-8-15-33(26(35)28(29,30)31)23(9-5-2)18-27-19-24(34)17-22(27)14-16-32(20-27)38(36,37)25-12-10-21(3)11-13-25/h4-5,9-13,22-23H,1,6-8,14-20H2,2-3H3/b9-5+/t22-,23-,27-/m0/s1
InChIKeyFXZWQCBGUXYCBC-TZTVCMBKSA-N
XLogP5.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide with MolForge

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Related Compounds

4-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602362
2-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602363
3-fluoro-N-methyl-N-[(1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl)methyl]benzenesulfonamide
CID 156602365
(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11472651
(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134954862
(4aS,7aR)-7a-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-2-(4-methylphenyl)sulfonyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134955034
1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 47088461
N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661600
N-{[(7aR)-1-methyl-2-oxooctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-4-fluoro-N-methyl-1-benzenesulfonamide
CID 87053498
N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 87053499
N-[[(4aS,7aR)-1-methyl-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4a-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 87053502
N-methyl-N-[rel-(4aS,6S,7aS)-2-methyl-3-oxooctahydro-1H-cyclopenta[c]pyridin-6-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 163309070

Frequently Asked Questions

What is the IUPAC name of N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide?
The IUPAC name of N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide (CID 134955035) is N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide.
What is the SMILES notation for N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide?
The canonical SMILES for N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide is C=CCCCCN(C(=O)C(F)(F)F)[C@@H](/C=C/C)C[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide?
The InChIKey is FXZWQCBGUXYCBC-TZTVCMBKSA-N. The full InChI is InChI=1S/C28H37F3N2O4S/c1-4-6-7-8-15-33(26(35)28(29,30)31)23(9-5-2)18-27-19-24(34)17-22(27)14-16-32(20-27)38(36,37)25-12-10-21(3)11-13-25/h4-5,9-13,22-23H,1,6-8,14-20H2,2-3H3/b9-5+/t22-,23-,27-/m0/s1.
What are the key properties of N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide?
N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide has a molecular weight of 554.68 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide is sourced from PubChem (CID 134955035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).