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

C27H26F2N2O5 — CID 129138748

IUPAC(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)cc1)O2
InChIInChI=1S/C27H26F2N2O5/c1-31(2)25(33)20-21(15-7-5-4-6-8-15)27(17-11-9-16(10-12-17)24(28)29)26(34,23(20)32)22-18(35-3)13-30-14-19(22)36-27/h4-14,20-21,23-24,32,34H,1-3H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyHLHHGIYRTDPYDH-WFINZZCUSA-N
MW496.51 g/mol
LogP3.37
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 129138748) has the molecular formula C27H26F2N2O5 and a molecular weight of 496.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID129138748
Molecular FormulaC27H26F2N2O5
Molecular Weight496.51 g/mol
Exact Mass496.18
IUPAC Name(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)cc1)O2
InChIInChI=1S/C27H26F2N2O5/c1-31(2)25(33)20-21(15-7-5-4-6-8-15)27(17-11-9-16(10-12-17)24(28)29)26(34,23(20)32)22-18(35-3)13-30-14-19(22)36-27/h4-14,20-21,23-24,32,34H,1-3H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyHLHHGIYRTDPYDH-WFINZZCUSA-N
XLogP3.37
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide (CID 129138748) is (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-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)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is HLHHGIYRTDPYDH-WFINZZCUSA-N. The full InChI is InChI=1S/C27H26F2N2O5/c1-31(2)25(33)20-21(15-7-5-4-6-8-15)27(17-11-9-16(10-12-17)24(28)29)26(34,23(20)32)22-18(35-3)13-30-14-19(22)36-27/h4-14,20-21,23-24,32,34H,1-3H3/t20-,21-,23-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 3.37, 5 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)-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 129138748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).