6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C24H25F3N4O — CID 55414599

IUPAC6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)17-7-9-22(28-15-17)30-10-3-11-31(13-12-30)23(32)16-6-8-21-19(14-16)18-4-1-2-5-20(18)29-21/h6-9,14-15,29H,1-5,10-13H2
InChIKeyFSUUDIKLYDEJMD-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.81
Rot. Bonds2

About 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55414599) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID55414599
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)17-7-9-22(28-15-17)30-10-3-11-31(13-12-30)23(32)16-6-8-21-19(14-16)18-4-1-2-5-20(18)29-21/h6-9,14-15,29H,1-5,10-13H2
InChIKeyFSUUDIKLYDEJMD-UHFFFAOYSA-N
XLogP4.81
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661709
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
CID 154857578
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 47080233

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 55414599) is 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FSUUDIKLYDEJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c25-24(26,27)17-7-9-22(28-15-17)30-10-3-11-31(13-12-30)23(32)16-6-8-21-19(14-16)18-4-1-2-5-20(18)29-21/h6-9,14-15,29H,1-5,10-13H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 442.49 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55414599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).