(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C22H19Cl2F3N2 — CID 93231580

IUPAC(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2F3N2/c23-18-9-8-15(13-19(18)24)21-20-7-3-10-28(20)11-4-12-29(21)14-16-5-1-2-6-17(16)22(25,26)27/h1-3,5-10,13,21H,4,11-12,14H2/t21-/m0/s1
InChIKeyKREAUFDUBKJXMS-NRFANRHFSA-N
MW439.31 g/mol
LogP6.81
Rot. Bonds3

About (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231580) has the molecular formula C22H19Cl2F3N2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231580
Molecular FormulaC22H19Cl2F3N2
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2F3N2/c23-18-9-8-15(13-19(18)24)21-20-7-3-10-28(20)11-4-12-29(21)14-16-5-1-2-6-17(16)22(25,26)27/h1-3,5-10,13,21H,4,11-12,14H2/t21-/m0/s1
InChIKeyKREAUFDUBKJXMS-NRFANRHFSA-N
XLogP6.81
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231581
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
(1S)-1-(3,4-dichlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323505
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387
4-[[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzene-1,3-diol
CID 46032358
2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036890
1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032712
(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231928
2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231503
4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845455
1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036928
2-methoxy-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231483

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231580) is (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KREAUFDUBKJXMS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2/c23-18-9-8-15(13-19(18)24)21-20-7-3-10-28(20)11-4-12-29(21)14-16-5-1-2-6-17(16)22(25,26)27/h1-3,5-10,13,21H,4,11-12,14H2/t21-/m0/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 439.31 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).