4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

C20H20F3N3O3 — CID 59635978

IUPAC4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](N)[C@]23CCO[C@@H]4[C@H]2[C@@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@@]1(C)O3
InChIInChI=1S/C20H20F3N3O3/c1-9-15(25)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)26(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17H,5-6,25H2,1-2H3/t9-,13-,14+,15-,17+,18-,19-/m0/s1
InChIKeyMFMOXYFCTUPWHX-ORUNXSPISA-N
MW407.39 g/mol
LogP2.41
Rot. Bonds1

About 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635978) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635978
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](N)[C@]23CCO[C@@H]4[C@H]2[C@@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@@]1(C)O3
InChIInChI=1S/C20H20F3N3O3/c1-9-15(25)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)26(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17H,5-6,25H2,1-2H3/t9-,13-,14+,15-,17+,18-,19-/m0/s1
InChIKeyMFMOXYFCTUPWHX-ORUNXSPISA-N
XLogP2.41
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635978) is 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@H](N)[C@]23CCO[C@@H]4[C@H]2[C@@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@@]1(C)O3.
What is the InChIKey of 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MFMOXYFCTUPWHX-ORUNXSPISA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-9-15(25)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)26(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17H,5-6,25H2,1-2H3/t9-,13-,14+,15-,17+,18-,19-/m0/s1.
What are the key properties of 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 407.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3S,4S,5R,8R,12S)-2-amino-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59635978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).