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

C23H20F6N2 — CID 46032342

IUPAC1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccc(C2c3cccn3CCCN2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20F6N2/c24-22(25,26)18-9-7-17(8-10-18)21-20-6-2-11-30(20)12-3-13-31(21)15-16-4-1-5-19(14-16)23(27,28)29/h1-2,4-11,14,21H,3,12-13,15H2
InChIKeyGMAYWGULOJCYMC-UHFFFAOYSA-N
MW438.42 g/mol
LogP6.52
Rot. Bonds3

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

1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032342) has the molecular formula C23H20F6N2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032342
Molecular FormulaC23H20F6N2
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1ccc(C2c3cccn3CCCN2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H20F6N2/c24-22(25,26)18-9-7-17(8-10-18)21-20-6-2-11-30(20)12-3-13-31(21)15-16-4-1-5-19(14-16)23(27,28)29/h1-2,4-11,14,21H,3,12-13,15H2
InChIKeyGMAYWGULOJCYMC-UHFFFAOYSA-N
XLogP6.52
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
(1S)-1-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232304
(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323527
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-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
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
2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036890
(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231816
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623
[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3321894

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032342) is 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1ccc(C2c3cccn3CCCN2Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is GMAYWGULOJCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2/c24-22(25,26)18-9-7-17(8-10-18)21-20-6-2-11-30(20)12-3-13-31(21)15-16-4-1-5-19(14-16)23(27,28)29/h1-2,4-11,14,21H,3,12-13,15H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 438.42 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).