(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide

C27H24F3N3O5 — CID 59635845

IUPAC(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@]1(C(=O)NCc1ccccc1)C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C27H24F3N3O5/c1-24-12-19(34)25(38-24)9-10-37-21-20(25)26(24,22(35)32-14-15-5-3-2-4-6-15)23(36)33(21)17-8-7-16(13-31)18(11-17)27(28,29)30/h2-8,11,19-21,34H,9-10,12,14H2,1H3,(H,32,35)/t19-,20-,21-,24+,25-,26-/m0/s1
InChIKeyLVCWXYOTJRKDSR-ODKAPRIQSA-N
MW527.50 g/mol
LogP2.88
Rot. Bonds4

About (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide

(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide (PubChem CID 59635845) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide
PubChem CID59635845
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@]1(C(=O)NCc1ccccc1)C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C27H24F3N3O5/c1-24-12-19(34)25(38-24)9-10-37-21-20(25)26(24,22(35)32-14-15-5-3-2-4-6-15)23(36)33(21)17-8-7-16(13-31)18(11-17)27(28,29)30/h2-8,11,19-21,34H,9-10,12,14H2,1H3,(H,32,35)/t19-,20-,21-,24+,25-,26-/m0/s1
InChIKeyLVCWXYOTJRKDSR-ODKAPRIQSA-N
XLogP2.88
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide?
The IUPAC name of (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide (CID 59635845) is (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide.
What is the SMILES notation for (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide?
The canonical SMILES for (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@]1(C(=O)NCc1ccccc1)C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2.
What is the InChIKey of (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide?
The InChIKey is LVCWXYOTJRKDSR-ODKAPRIQSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-24-12-19(34)25(38-24)9-10-37-21-20(25)26(24,22(35)32-14-15-5-3-2-4-6-15)23(36)33(21)17-8-7-16(13-31)18(11-17)27(28,29)30/h2-8,11,19-21,34H,9-10,12,14H2,1H3,(H,32,35)/t19-,20-,21-,24+,25-,26-/m0/s1.
What are the key properties of (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide?
(1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,8S,12R)-N-benzyl-7-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-5-carboxamide is sourced from PubChem (CID 59635845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).