(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C26H22ClF3N2O5 — CID 129138682

IUPAC(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22ClF3N2O5/c1-32(2)23(34)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)36-26(28,29)30)24(35,22(19)33)21-18(37-25)12-16(27)13-31-21/h3-13,19-20,22,33,35H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyAGHYURMNNRPZIE-ZACHVALMSA-N
MW534.92 g/mol
LogP3.97
Rot. Bonds4

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138682) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138682
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22ClF3N2O5/c1-32(2)23(34)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)36-26(28,29)30)24(35,22(19)33)21-18(37-25)12-16(27)13-31-21/h3-13,19-20,22,33,35H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyAGHYURMNNRPZIE-ZACHVALMSA-N
XLogP3.97
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138682) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is AGHYURMNNRPZIE-ZACHVALMSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-32(2)23(34)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)36-26(28,29)30)24(35,22(19)33)21-18(37-25)12-16(27)13-31-21/h3-13,19-20,22,33,35H,1-2H3/t19-,20-,22-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 534.92 g/mol, XLogP of 3.97, 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)-10-chloro-2,3-dihydroxy-N,N-dimethyl-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).