[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide

C19H16F3N3O3 — CID 172797685

IUPAC[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide
SMILESCC1(C)Oc2ccc(C(=O)C(F)(F)F)cc2[C@@H](n2cccc/c2=N\C#N)[C@@H]1O
InChIInChI=1S/C19H16F3N3O3/c1-18(2)17(27)15(25-8-4-3-5-14(25)24-10-23)12-9-11(6-7-13(12)28-18)16(26)19(20,21)22/h3-9,15,17,27H,1-2H3/b24-14+/t15-,17+/m1/s1
InChIKeyQKWQPMIRGNJEQS-GBPGKXPDSA-N
MW391.35 g/mol
LogP2.74
Rot. Bonds2

About [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide

[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide (PubChem CID 172797685) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide.

Molecular Properties

Compound Name[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide
PubChem CID172797685
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide
SMILESCC1(C)Oc2ccc(C(=O)C(F)(F)F)cc2[C@@H](n2cccc/c2=N\C#N)[C@@H]1O
InChIInChI=1S/C19H16F3N3O3/c1-18(2)17(27)15(25-8-4-3-5-14(25)24-10-23)12-9-11(6-7-13(12)28-18)16(26)19(20,21)22/h3-9,15,17,27H,1-2H3/b24-14+/t15-,17+/m1/s1
InChIKeyQKWQPMIRGNJEQS-GBPGKXPDSA-N
XLogP2.74
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 13223044
CID 13223044
CID 14182597
CID 14182597
CID 13223047
CID 13223047
CID 14511064
CID 14511064
CID 44310395
CID 44310395
CID 174282672
CID 174282672
CID 13223045
CID 13223045
CID 13223048
CID 13223048
CID 13223070
CID 13223070
CID 14476367
CID 14476367
CID 14476368
CID 14476368
CID 18646688
CID 18646688

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide?
The IUPAC name of [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide (CID 172797685) is [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide.
What is the SMILES notation for [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide?
The canonical SMILES for [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide is CC1(C)Oc2ccc(C(=O)C(F)(F)F)cc2[C@@H](n2cccc/c2=N\C#N)[C@@H]1O.
What is the InChIKey of [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide?
The InChIKey is QKWQPMIRGNJEQS-GBPGKXPDSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-18(2)17(27)15(25-8-4-3-5-14(25)24-10-23)12-9-11(6-7-13(12)28-18)16(26)19(20,21)22/h3-9,15,17,27H,1-2H3/b24-14+/t15-,17+/m1/s1.
What are the key properties of [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide?
[1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide has a molecular weight of 391.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroacetyl)-3,4-dihydrochromen-4-yl]-2-pyridinylidene]cyanamide is sourced from PubChem (CID 172797685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).