N-[(1R,2R,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]propanamide

C22H22F3N3O4 — CID 59635901

IUPACN-[(1R,2R,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]propanamide
SMILESCCC(=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/C22H22F3N3O4/c1-3-15(29)27-14-9-20(2)16-17-19(31-7-6-21(14,17)32-20)28(18(16)30)12-5-4-11(10-26)13(8-12)22(23,24)25/h4-5,8,14,16-17,19H,3,6-7,9H2,1-2H3,(H,27,29)/t14-,16-,17+,19+,20-,21+/m1/s1
InChIKeyLPRPACYDLTUPNT-FMHVOVLGSA-N
MW449.43 g/mol
LogP2.73
Rot. Bonds3

About N-[(1R,2R,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]propanamide

N-[(1R,2R,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]propanamide (PubChem CID 59635901) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(1R,2R,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]propanamide.

Molecular Properties

Compound NameN-[(1R,2R,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]propanamide
PubChem CID59635901
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[(1R,2R,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]propanamide
SMILESCCC(=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/C22H22F3N3O4/c1-3-15(29)27-14-9-20(2)16-17-19(31-7-6-21(14,17)32-20)28(18(16)30)12-5-4-11(10-26)13(8-12)22(23,24)25/h4-5,8,14,16-17,19H,3,6-7,9H2,1-2H3,(H,27,29)/t14-,16-,17+,19+,20-,21+/m1/s1
InChIKeyLPRPACYDLTUPNT-FMHVOVLGSA-N
XLogP2.73
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,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]propanamide?
The IUPAC name of N-[(1R,2R,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]propanamide (CID 59635901) is N-[(1R,2R,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]propanamide.
What is the SMILES notation for N-[(1R,2R,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]propanamide?
The canonical SMILES for N-[(1R,2R,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]propanamide is CCC(=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,2R,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]propanamide?
The InChIKey is LPRPACYDLTUPNT-FMHVOVLGSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-3-15(29)27-14-9-20(2)16-17-19(31-7-6-21(14,17)32-20)28(18(16)30)12-5-4-11(10-26)13(8-12)22(23,24)25/h4-5,8,14,16-17,19H,3,6-7,9H2,1-2H3,(H,27,29)/t14-,16-,17+,19+,20-,21+/m1/s1.
What are the key properties of N-[(1R,2R,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]propanamide?
N-[(1R,2R,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]propanamide has a molecular weight of 449.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,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]propanamide is sourced from PubChem (CID 59635901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).