(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

C29H27F4NO5S — CID 110166257

IUPAC(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)cc2[C@@H]2O[C@H](Cc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C29H27F4NO5S/c1-28(2)23-13-12-20(15-17-7-10-19(30)11-8-17)38-26(23)21-16-18(9-14-24(21)39-28)27(35)34-40(36,37)25-6-4-3-5-22(25)29(31,32)33/h3-11,14,16,20,23,26H,12-13,15H2,1-2H3,(H,34,35)/t20-,23+,26-/m0/s1
InChIKeyLSEASNYJMOIARD-CLLDFNAGSA-N
MW577.60 g/mol
LogP6.21
Rot. Bonds5

About (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (PubChem CID 110166257) has the molecular formula C29H27F4NO5S and a molecular weight of 577.60 g/mol. Its IUPAC name is (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.

Molecular Properties

Compound Name(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
PubChem CID110166257
Molecular FormulaC29H27F4NO5S
Molecular Weight577.60 g/mol
Exact Mass577.15
IUPAC Name(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)cc2[C@@H]2O[C@H](Cc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C29H27F4NO5S/c1-28(2)23-13-12-20(15-17-7-10-19(30)11-8-17)38-26(23)21-16-18(9-14-24(21)39-28)27(35)34-40(36,37)25-6-4-3-5-22(25)29(31,32)33/h3-11,14,16,20,23,26H,12-13,15H2,1-2H3,(H,34,35)/t20-,23+,26-/m0/s1
InChIKeyLSEASNYJMOIARD-CLLDFNAGSA-N
XLogP6.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The IUPAC name of (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (CID 110166257) is (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.
What is the SMILES notation for (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The canonical SMILES for (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is CC1(C)Oc2ccc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)cc2[C@@H]2O[C@H](Cc3ccc(F)cc3)CC[C@H]21.
What is the InChIKey of (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The InChIKey is LSEASNYJMOIARD-CLLDFNAGSA-N. The full InChI is InChI=1S/C29H27F4NO5S/c1-28(2)23-13-12-20(15-17-7-10-19(30)11-8-17)38-26(23)21-16-18(9-14-24(21)39-28)27(35)34-40(36,37)25-6-4-3-5-22(25)29(31,32)33/h3-11,14,16,20,23,26H,12-13,15H2,1-2H3,(H,34,35)/t20-,23+,26-/m0/s1.
What are the key properties of (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide has a molecular weight of 577.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is sourced from PubChem (CID 110166257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).