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

C19H17F3N2O5 — CID 59635904

IUPAC4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)[C@@H]2O
InChIInChI=1S/C19H17F3N2O5/c1-17-11-12-16(28-5-4-18(12,29-17)14(26)13(17)25)24(15(11)27)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,11-14,16,25-26H,4-5H2,1H3/t11-,12+,13-,14+,16+,17+,18-/m0/s1
InChIKeyVLMBHNJTLVWLOC-JSYNRYAPSA-N
MW410.35 g/mol
LogP1.17
Rot. Bonds1

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

4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635904) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635904
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)[C@@H]2O
InChIInChI=1S/C19H17F3N2O5/c1-17-11-12-16(28-5-4-18(12,29-17)14(26)13(17)25)24(15(11)27)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,11-14,16,25-26H,4-5H2,1H3/t11-,12+,13-,14+,16+,17+,18-/m0/s1
InChIKeyVLMBHNJTLVWLOC-JSYNRYAPSA-N
XLogP1.17
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635904) is 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12O[C@]3(CCO[C@@H]4[C@H]3[C@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)[C@H](O)[C@@H]2O.
What is the InChIKey of 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VLMBHNJTLVWLOC-JSYNRYAPSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-17-11-12-16(28-5-4-18(12,29-17)14(26)13(17)25)24(15(11)27)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,11-14,16,25-26H,4-5H2,1H3/t11-,12+,13-,14+,16+,17+,18-/m0/s1.
What are the key properties of 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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 410.35 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,3S,4R,5R,8R,12S)-2,3-dihydroxy-4-methyl-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 59635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).