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

C26H32F3N3O2 — CID 167677960

IUPAC2,2-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
SMILESCC(C)(C)C(=O)N1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C26H32F3N3O2/c1-25(2,3)24(34)32-12-6-7-18-15-30-22(20(18)16-32)23(33)31-13-10-17(11-14-31)19-8-4-5-9-21(19)26(27,28)29/h4-5,8-9,17H,6-7,10-16H2,1-3H3
InChIKeyVCEFKQOZZMAELK-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.83
Rot. Bonds2

About 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

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 (PubChem CID 167677960) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID167677960
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2,2-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
SMILESCC(C)(C)C(=O)N1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2
InChIInChI=1S/C26H32F3N3O2/c1-25(2,3)24(34)32-12-6-7-18-15-30-22(20(18)16-32)23(33)31-13-10-17(11-14-31)19-8-4-5-9-21(19)26(27,28)29/h4-5,8-9,17H,6-7,10-16H2,1-3H3
InChIKeyVCEFKQOZZMAELK-UHFFFAOYSA-N
XLogP4.83
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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-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
(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
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
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
[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-[1-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167649625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1CCCC2=C(C1)C(C(=O)N1CCC(c3ccccc3C(F)(F)F)CC1)=NC2.
What is the InChIKey of 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?
The InChIKey is VCEFKQOZZMAELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-25(2,3)24(34)32-12-6-7-18-15-30-22(20(18)16-32)23(33)31-13-10-17(11-14-31)19-8-4-5-9-21(19)26(27,28)29/h4-5,8-9,17H,6-7,10-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).