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

C23H29F3N4O — CID 137456756

IUPAC(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CCCN(C)C2
InChIInChI=1S/C23H29F3N4O/c1-3-30-20-9-6-12-28(2)15-18(20)21(27-30)22(31)29-13-10-16(11-14-29)17-7-4-5-8-19(17)23(24,25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3
InChIKeyVLLOUBLFUCSKLN-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.32
Rot. Bonds3

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

(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 137456756) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID137456756
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CCCN(C)C2
InChIInChI=1S/C23H29F3N4O/c1-3-30-20-9-6-12-28(2)15-18(20)21(27-30)22(31)29-13-10-16(11-14-29)17-7-4-5-8-19(17)23(24,25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3
InChIKeyVLLOUBLFUCSKLN-UHFFFAOYSA-N
XLogP4.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268147
(1-ethyl-6-methylsulfanyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613808
(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157111803
(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613794
(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
(1-ethyl-6-prop-1-en-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[1-methyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methyl-5-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methyl-5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methyl-5-prop-1-en-2-yl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157495173
(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
(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159729524
[1-ethyl-6-(methyl-methylidene-oxo-λ6-sulfanyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-ethyl-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;4,5,6,7-tetrahydro-1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159280201
[5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268750
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
bis((5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[5-(2-hydroxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160855891

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (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) is (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCn1nc(C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)c2c1CCCN(C)C2.
What is the InChIKey of (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is VLLOUBLFUCSKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-3-30-20-9-6-12-28(2)15-18(20)21(27-30)22(31)29-13-10-16(11-14-29)17-7-4-5-8-19(17)23(24,25)26/h4-5,7-8,16H,3,6,9-15H2,1-2H3.
What are the key properties of (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 434.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 137456756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).