2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H22ClF3N2O2S2 — CID 98156918

IUPAC2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF3N2O2S2/c27-17-8-6-13(7-9-17)20-21-14-4-5-15(10-14)22(21)35-24-23(20)36-25(34)32(24)12-19(33)31-18-3-1-2-16(11-18)26(28,29)30/h1-3,6-9,11,14-15,20-22H,4-5,10,12H2,(H,31,33)/t14-,15+,20-,21+,22+/m1/s1
InChIKeyOKSBFMRTFHHGBT-WNPSXODFSA-N
MW551.06 g/mol
LogP6.87
Rot. Bonds4

About 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 98156918) has the molecular formula C26H22ClF3N2O2S2 and a molecular weight of 551.06 g/mol. Its IUPAC name is 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID98156918
Molecular FormulaC26H22ClF3N2O2S2
Molecular Weight551.06 g/mol
Exact Mass550.08
IUPAC Name2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF3N2O2S2/c27-17-8-6-13(7-9-17)20-21-14-4-5-15(10-14)22(21)35-24-23(20)36-25(34)32(24)12-19(33)31-18-3-1-2-16(11-18)26(28,29)30/h1-3,6-9,11,14-15,20-22H,4-5,10,12H2,(H,31,33)/t14-,15+,20-,21+,22+/m1/s1
InChIKeyOKSBFMRTFHHGBT-WNPSXODFSA-N
XLogP6.87
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1S,2S,9S,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 98156920
2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
CID 4912731
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
CID 124769286
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 124710907
2-[(9S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16636579
2-[(1S,2R,9R,10S,11S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19249976
2-[9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-2-ylacetamide
CID 16557955
2-[(1S,2R,9R,10S,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19250063
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
CID 124769065
2-[(1S,2R,9R,10S,11S)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-chlorophenyl)acetamide
CID 19249932
2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 19249914

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 98156918) is 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OKSBFMRTFHHGBT-WNPSXODFSA-N. The full InChI is InChI=1S/C26H22ClF3N2O2S2/c27-17-8-6-13(7-9-17)20-21-14-4-5-15(10-14)22(21)35-24-23(20)36-25(34)32(24)12-19(33)31-18-3-1-2-16(11-18)26(28,29)30/h1-3,6-9,11,14-15,20-22H,4-5,10,12H2,(H,31,33)/t14-,15+,20-,21+,22+/m1/s1.
What are the key properties of 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 551.06 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,9S,10S,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 98156918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).