(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H26F3N3O — CID 167707012

IUPAC(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C22H26F3N3O/c1-27-10-4-5-16-13-26-20(18(16)14-27)21(29)28-11-8-15(9-12-28)17-6-2-3-7-19(17)22(23,24)25/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyZFYPTXPBONUWEJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.89
Rot. Bonds2

About (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 167707012) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID167707012
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C22H26F3N3O/c1-27-10-4-5-16-13-26-20(18(16)14-27)21(29)28-11-8-15(9-12-28)17-6-2-3-7-19(17)22(23,24)25/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyZFYPTXPBONUWEJ-UHFFFAOYSA-N
XLogP3.89
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-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

(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167558068
2,2-dimethyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-5-yl]propan-1-one
CID 167677960
3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-5-yl]propan-1-one
CID 167624253
(5-ethylsulfonyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167592387
1-[1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167609668
N,N-dimethyl-1-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167551776
[5-(methoxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167637385
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 167621097
[5-(2-methoxyethyl)-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 167613676
2,3,4,5,6,7-hexahydro-1H-pyrido[3,4-c]azepin-9-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 162612339
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)methanone
CID 167683202
(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456756

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 167707012) is (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CN1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2.
What is the InChIKey of (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ZFYPTXPBONUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-27-10-4-5-16-13-26-20(18(16)14-27)21(29)28-11-8-15(9-12-28)17-6-2-3-7-19(17)22(23,24)25/h2-3,6-7,15H,4-5,8-14H2,1H3.
What are the key properties of (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 405.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,6,7,8-tetrahydro-1H-pyrrolo[3,4-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167707012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).