ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate

C27H37F3N2O3 — CID 24984840

IUPACethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C27H37F3N2O3/c1-4-35-24(33)20-6-5-12-31(16-20)23-9-11-26(15-23,18(2)3)25(34)32-13-10-19-7-8-22(27(28,29)30)14-21(19)17-32/h7-8,14,18,20,23H,4-6,9-13,15-17H2,1-3H3
InChIKeyPKKAIYAEOOCWMI-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.06
Rot. Bonds5

About ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate

ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate (PubChem CID 24984840) has the molecular formula C27H37F3N2O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate
PubChem CID24984840
Molecular FormulaC27H37F3N2O3
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Nameethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C27H37F3N2O3/c1-4-35-24(33)20-6-5-12-31(16-20)23-9-11-26(15-23,18(2)3)25(34)32-13-10-19-7-8-22(27(28,29)30)14-21(19)17-32/h7-8,14,18,20,23H,4-6,9-13,15-17H2,1-3H3
InChIKeyPKKAIYAEOOCWMI-UHFFFAOYSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate with MolForge

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Related Compounds

4-[4,4-Dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 70812518
ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-4-carboxylate
CID 9805782
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 9954822
[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10003252
2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 10005427
2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 10005468
methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate
CID 10006021
4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoic acid
CID 10050930
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10071839
[(1S,3R)-3-[(3-fluorooxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10073604
[4,4-difluoro-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 10073605
[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 10096181

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate (CID 24984840) is ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1.
What is the InChIKey of ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate?
The InChIKey is PKKAIYAEOOCWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O3/c1-4-35-24(33)20-6-5-12-31(16-20)23-9-11-26(15-23,18(2)3)25(34)32-13-10-19-7-8-22(27(28,29)30)14-21(19)17-32/h7-8,14,18,20,23H,4-6,9-13,15-17H2,1-3H3.
What are the key properties of ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate?
ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidine-3-carboxylate is sourced from PubChem (CID 24984840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).