4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

C22H20ClF3N2O — CID 46036914

IUPAC4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O/c23-18-7-8-20(29)16(13-18)14-28-11-3-10-27-9-2-6-19(27)21(28)15-4-1-5-17(12-15)22(24,25)26/h1-2,4-9,12-13,21,29H,3,10-11,14H2
InChIKeyITDGEYXIJAACIY-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.86
Rot. Bonds3

About 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol

4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 46036914) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID46036914
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O/c23-18-7-8-20(29)16(13-18)14-28-11-3-10-27-9-2-6-19(27)21(28)15-4-1-5-17(12-15)22(24,25)26/h1-2,4-9,12-13,21,29H,3,10-11,14H2
InChIKeyITDGEYXIJAACIY-UHFFFAOYSA-N
XLogP5.86
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 46036914) is 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is ITDGEYXIJAACIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c23-18-7-8-20(29)16(13-18)14-28-11-3-10-27-9-2-6-19(27)21(28)15-4-1-5-17(12-15)22(24,25)26/h1-2,4-9,12-13,21,29H,3,10-11,14H2.
What are the key properties of 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 420.86 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 46036914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).