2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone

C28H29F5N2O6S2 — CID 25189135

IUPAC2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1C[C@H]2[C@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O)N1CCCC1
InChIInChI=1S/C28H29F5N2O6S2/c29-21-7-8-22(30)26-25(21)27(42(37,38)17-5-3-16(4-6-17)28(31,32)33)10-9-23-19(20(27)15-41-26)13-18(43(39,40)34-23)14-24(36)35-11-1-2-12-35/h3-8,18-20,23,34H,1-2,9-15H2/t18-,19+,20-,23-,27-/m0/s1
InChIKeyAAVWDBXIBVFQGT-VKAYWFJXSA-N
MW648.67 g/mol
LogP4.14
Rot. Bonds4

About 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone

2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 25189135) has the molecular formula C28H29F5N2O6S2 and a molecular weight of 648.67 g/mol. Its IUPAC name is 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID25189135
Molecular FormulaC28H29F5N2O6S2
Molecular Weight648.67 g/mol
Exact Mass648.14
IUPAC Name2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1C[C@H]2[C@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O)N1CCCC1
InChIInChI=1S/C28H29F5N2O6S2/c29-21-7-8-22(30)26-25(21)27(42(37,38)17-5-3-16(4-6-17)28(31,32)33)10-9-23-19(20(27)15-41-26)13-18(43(39,40)34-23)14-24(36)35-11-1-2-12-35/h3-8,18-20,23,34H,1-2,9-15H2/t18-,19+,20-,23-,27-/m0/s1
InChIKeyAAVWDBXIBVFQGT-VKAYWFJXSA-N
XLogP4.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone (CID 25189135) is 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone is O=C(C[C@@H]1C[C@H]2[C@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O)N1CCCC1.
What is the InChIKey of 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is AAVWDBXIBVFQGT-VKAYWFJXSA-N. The full InChI is InChI=1S/C28H29F5N2O6S2/c29-21-7-8-22(30)26-25(21)27(42(37,38)17-5-3-16(4-6-17)28(31,32)33)10-9-23-19(20(27)15-41-26)13-18(43(39,40)34-23)14-24(36)35-11-1-2-12-35/h3-8,18-20,23,34H,1-2,9-15H2/t18-,19+,20-,23-,27-/m0/s1.
What are the key properties of 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone?
2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 648.67 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S,7S,10S)-12,15-difluoro-5,5-dioxo-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-trien-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 25189135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).