[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C24H17F9N2O — CID 3321894

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F9N2O/c25-22(26,27)16-6-4-14(5-7-16)20-19-3-1-8-34(19)9-2-10-35(20)21(36)15-11-17(23(28,29)30)13-18(12-15)24(31,32)33/h1,3-8,11-13,20H,2,9-10H2
InChIKeyZIFYTGSZFHDGGQ-UHFFFAOYSA-N
MW520.40 g/mol
LogP7.18
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 3321894) has the molecular formula C24H17F9N2O and a molecular weight of 520.40 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID3321894
Molecular FormulaC24H17F9N2O
Molecular Weight520.40 g/mol
Exact Mass520.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F9N2O/c25-22(26,27)16-6-4-14(5-7-16)20-19-3-1-8-34(19)9-2-10-35(20)21(36)15-11-17(23(28,29)30)13-18(12-15)24(31,32)33/h1,3-8,11-13,20H,2,9-10H2
InChIKeyZIFYTGSZFHDGGQ-UHFFFAOYSA-N
XLogP7.18
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4526644
[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
CID 42740338
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 4568072
1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032342
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
[4-methoxy-3-(trifluoromethyl)phenyl]-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 97473423
[4-methoxy-3-(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 97473422
(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
(3-fluorophenyl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 24859698
1-(4-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42742140
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
[1-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 42812200

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of [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) is [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2cccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is ZIFYTGSZFHDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F9N2O/c25-22(26,27)16-6-4-14(5-7-16)20-19-3-1-8-34(19)9-2-10-35(20)21(36)15-11-17(23(28,29)30)13-18(12-15)24(31,32)33/h1,3-8,11-13,20H,2,9-10H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 520.40 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 3321894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).