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

C26H23ClF2N2O4 — CID 129138416

IUPAC(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23ClF2N2O4/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21/h3-13,19-20,22-23,32,34H,1-2H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyHQWUHJZXFGDHGI-YHVMUTAASA-N
MW500.93 g/mol
LogP4.01
Rot. Bonds4

About (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138416) has the molecular formula C26H23ClF2N2O4 and a molecular weight of 500.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138416
Molecular FormulaC26H23ClF2N2O4
Molecular Weight500.93 g/mol
Exact Mass500.13
IUPAC Name(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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(C(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H23ClF2N2O4/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21/h3-13,19-20,22-23,32,34H,1-2H3/t19-,20-,22-,25+,26+/m1/s1
InChIKeyHQWUHJZXFGDHGI-YHVMUTAASA-N
XLogP4.01
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138416) is (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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(C(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is HQWUHJZXFGDHGI-YHVMUTAASA-N. The full InChI is InChI=1S/C26H23ClF2N2O4/c1-31(2)24(33)19-20(14-6-4-3-5-7-14)26(16-10-8-15(9-11-16)23(28)29)25(34,22(19)32)21-18(35-26)12-17(27)13-30-21/h3-13,19-20,22-23,32,34H,1-2H3/t19-,20-,22-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-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-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 500.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).