(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde

C24H28F3N3O2 — CID 159010235

IUPAC(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
SMILESNc1ccc(Nc2cc3c(cc2O)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)cc1.O=CC(F)(F)F
InChIInChI=1S/C22H27N3O.C2HF3O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26;3-2(4,5)1-6/h4-7,12-13,17,19,24-26H,1-3,8-11,23H2;1H/t17-,19+,22+;/m1./s1
InChIKeyJSJWDKQDARTFJF-VCPFRWFZSA-N
MW447.50 g/mol
LogP4.81
Rot. Bonds2

About (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde

(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 159010235) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
PubChem CID159010235
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
SMILESNc1ccc(Nc2cc3c(cc2O)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)cc1.O=CC(F)(F)F
InChIInChI=1S/C22H27N3O.C2HF3O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26;3-2(4,5)1-6/h4-7,12-13,17,19,24-26H,1-3,8-11,23H2;1H/t17-,19+,22+;/m1./s1
InChIKeyJSJWDKQDARTFJF-VCPFRWFZSA-N
XLogP4.81
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1S,9S,10S)-5-(1,3-benzodioxol-5-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 158060415
2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde
CID 159896698
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 161068856
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 50913026
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123402373
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158907093
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
CID 158927695
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde (CID 159010235) is (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde is Nc1ccc(Nc2cc3c(cc2O)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)cc1.O=CC(F)(F)F.
What is the InChIKey of (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The InChIKey is JSJWDKQDARTFJF-VCPFRWFZSA-N. The full InChI is InChI=1S/C22H27N3O.C2HF3O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26;3-2(4,5)1-6/h4-7,12-13,17,19,24-26H,1-3,8-11,23H2;1H/t17-,19+,22+;/m1./s1.
What are the key properties of (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 447.50 g/mol, XLogP of 4.81, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159010235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).