9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C22H24F3N3O2 — CID 69310000

IUPAC9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccc(C(F)(F)F)cc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C22H24F3N3O2/c1-13(5-6-14-7-9-15(10-8-14)22(23,24)25)26-18-11-12-28-19-16(20(18)29)3-2-4-17(19)27-21(28)30/h2-4,7-10,13,18,20,26,29H,5-6,11-12H2,1H3,(H,27,30)
InChIKeyNFVRBLAHHKTZJB-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.77
Rot. Bonds5

About 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69310000) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69310000
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1ccc(C(F)(F)F)cc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C22H24F3N3O2/c1-13(5-6-14-7-9-15(10-8-14)22(23,24)25)26-18-11-12-28-19-16(20(18)29)3-2-4-17(19)27-21(28)30/h2-4,7-10,13,18,20,26,29H,5-6,11-12H2,1H3,(H,27,30)
InChIKeyNFVRBLAHHKTZJB-UHFFFAOYSA-N
XLogP3.77
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69310000) is 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CCc1ccc(C(F)(F)F)cc1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is NFVRBLAHHKTZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-13(5-6-14-7-9-15(10-8-14)22(23,24)25)26-18-11-12-28-19-16(20(18)29)3-2-4-17(19)27-21(28)30/h2-4,7-10,13,18,20,26,29H,5-6,11-12H2,1H3,(H,27,30).
What are the key properties of 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 419.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69310000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).