[(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]-methylcarbamic acid

C21H20F3N3O5 — CID 67004926

IUPAC[(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]-methylcarbamic acid
SMILESCN(C(=O)O)[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/C21H20F3N3O5/c1-19-8-13(26(2)18(29)30)20(32-19)5-6-31-17-15(20)14(19)16(28)27(17)11-4-3-10(9-25)12(7-11)21(22,23)24/h3-4,7,13-15,17H,5-6,8H2,1-2H3,(H,29,30)/t13-,14-,15+,17+,19-,20+/m1/s1
InChIKeyCKUKMVOOTPIVBS-DQMJEKSESA-N
MW451.40 g/mol
LogP2.81
Rot. Bonds2

About [(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]-methylcarbamic acid

[(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]-methylcarbamic acid (PubChem CID 67004926) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is [(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]-methylcarbamic acid.

Molecular Properties

Compound Name[(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]-methylcarbamic acid
PubChem CID67004926
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name[(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]-methylcarbamic acid
SMILESCN(C(=O)O)[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/C21H20F3N3O5/c1-19-8-13(26(2)18(29)30)20(32-19)5-6-31-17-15(20)14(19)16(28)27(17)11-4-3-10(9-25)12(7-11)21(22,23)24/h3-4,7,13-15,17H,5-6,8H2,1-2H3,(H,29,30)/t13-,14-,15+,17+,19-,20+/m1/s1
InChIKeyCKUKMVOOTPIVBS-DQMJEKSESA-N
XLogP2.81
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
(2E)-2-[(1R,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-ylidene]propanoic acid
CID 67004838
4-[(1S,5R,8R,9R,10S,12R,13S)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635917
4-[(1R,2R,3R,4R,5R,8R,12S)-3-amino-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635876
methyl (2E)-2-[(1R,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-ylidene]acetate
CID 86649395
2-chloro-4-[(1R,2R,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
CID 90806930
4-[(1S,4S,5S,8S,12R)-4-methyl-3,6-dioxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 90723191
4-[(1S,3R,4R,5S,8S,12R)-3-hydroxy-4-(hydroxymethyl)-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[(1R,3S,4S,5R,8R,12S)-3-hydroxy-4-(hydroxymethyl)-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 161479252
(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid
CID 156861356
4-[(1R,2E,4R,5S,8S,12R)-2-ethoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 140559060
methyl N-[(1R,3R,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-3-yl]carbamate
CID 25145698

Frequently Asked Questions

What is the IUPAC name of [(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]-methylcarbamic acid?
The IUPAC name of [(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]-methylcarbamic acid (CID 67004926) is [(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]-methylcarbamic acid.
What is the SMILES notation for [(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]-methylcarbamic acid?
The canonical SMILES for [(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]-methylcarbamic acid is CN(C(=O)O)[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 [(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]-methylcarbamic acid?
The InChIKey is CKUKMVOOTPIVBS-DQMJEKSESA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-19-8-13(26(2)18(29)30)20(32-19)5-6-31-17-15(20)14(19)16(28)27(17)11-4-3-10(9-25)12(7-11)21(22,23)24/h3-4,7,13-15,17H,5-6,8H2,1-2H3,(H,29,30)/t13-,14-,15+,17+,19-,20+/m1/s1.
What are the key properties of [(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]-methylcarbamic acid?
[(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]-methylcarbamic acid has a molecular weight of 451.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-methylcarbamic acid is sourced from PubChem (CID 67004926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).