(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

C24H22F3N3O2 — CID 54302296

IUPAC(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCCCn1c(O)c2n(c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H22F3N3O2/c1-2-3-12-29-22(31)19-13-17-16-6-4-5-7-18(16)28-20(17)21(30(19)23(29)32)14-8-10-15(11-9-14)24(25,26)27/h4-11,21,28,31H,2-3,12-13H2,1H3/t21-/m0/s1
InChIKeySFBYJEQDFVZLJI-NRFANRHFSA-N
MW441.45 g/mol
LogP5.20
Rot. Bonds4

About (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (PubChem CID 54302296) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.

Molecular Properties

Compound Name(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
PubChem CID54302296
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESCCCCn1c(O)c2n(c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H22F3N3O2/c1-2-3-12-29-22(31)19-13-17-16-6-4-5-7-18(16)28-20(17)21(30(19)23(29)32)14-8-10-15(11-9-14)24(25,26)27/h4-11,21,28,31H,2-3,12-13H2,1H3/t21-/m0/s1
InChIKeySFBYJEQDFVZLJI-NRFANRHFSA-N
XLogP5.20
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The IUPAC name of (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (CID 54302296) is (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.
What is the SMILES notation for (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The canonical SMILES for (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is CCCCn1c(O)c2n(c1=O)[C@@H](c1ccc(C(F)(F)F)cc1)c1[nH]c3ccccc3c1C2.
What is the InChIKey of (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The InChIKey is SFBYJEQDFVZLJI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-2-3-12-29-22(31)19-13-17-16-6-4-5-7-18(16)28-20(17)21(30(19)23(29)32)14-8-10-15(11-9-14)24(25,26)27/h4-11,21,28,31H,2-3,12-13H2,1H3/t21-/m0/s1.
What are the key properties of (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
(10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one has a molecular weight of 441.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-13-butyl-14-hydroxy-10-[4-(trifluoromethyl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is sourced from PubChem (CID 54302296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).