(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

C27H25F3N2O5 — CID 129138499

IUPAC(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H25F3N2O5/c1-32(2)24(34)20-21(15-7-5-4-6-8-15)26(16-9-11-17(12-10-16)27(28,29)30)25(35,23(20)33)22-18(36-3)13-31-14-19(22)37-26/h4-14,20-21,23,33,35H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyVBRLMBFUZXSVPT-VRFYTPIESA-N
MW514.50 g/mol
LogP3.45
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide

(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138499) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138499
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C27H25F3N2O5/c1-32(2)24(34)20-21(15-7-5-4-6-8-15)26(16-9-11-17(12-10-16)27(28,29)30)25(35,23(20)33)22-18(36-3)13-31-14-19(22)37-26/h4-14,20-21,23,33,35H,1-3H3/t20-,21-,23-,25+,26+/m1/s1
InChIKeyVBRLMBFUZXSVPT-VRFYTPIESA-N
XLogP3.45
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138499) is (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is VBRLMBFUZXSVPT-VRFYTPIESA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-32(2)24(34)20-21(15-7-5-4-6-8-15)26(16-9-11-17(12-10-16)27(28,29)30)25(35,23(20)33)22-18(36-3)13-31-14-19(22)37-26/h4-14,20-21,23,33,35H,1-3H3/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).