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

C21H20F3N3O4 — CID 59636002

IUPACN-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c1-10(28)26-14-8-19(2)15-16-18(30-6-5-20(14,16)31-19)27(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14-16,18H,5-6,8H2,1-2H3,(H,26,28)/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyAJNCZDJLGDQDQO-AEVHBADWSA-N
MW435.40 g/mol
LogP2.34
Rot. Bonds2

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

N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide (PubChem CID 59636002) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide
PubChem CID59636002
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC NameN-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c1-10(28)26-14-8-19(2)15-16-18(30-6-5-20(14,16)31-19)27(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14-16,18H,5-6,8H2,1-2H3,(H,26,28)/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyAJNCZDJLGDQDQO-AEVHBADWSA-N
XLogP2.34
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide?
The IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide (CID 59636002) is N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide?
The canonical SMILES for N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide is CC(=O)N[C@H]1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide?
The InChIKey is AJNCZDJLGDQDQO-AEVHBADWSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-10(28)26-14-8-19(2)15-16-18(30-6-5-20(14,16)31-19)27(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14-16,18H,5-6,8H2,1-2H3,(H,26,28)/t14-,15+,16-,18-,19+,20-/m0/s1.
What are the key properties of N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide?
N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide has a molecular weight of 435.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]acetamide is sourced from PubChem (CID 59636002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).