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

C28H39F3N2O3 — CID 24984841

IUPACethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C28H39F3N2O3/c1-4-36-25(34)14-20-6-5-12-32(17-20)24-9-11-27(16-24,19(2)3)26(35)33-13-10-21-7-8-23(28(29,30)31)15-22(21)18-33/h7-8,15,19-20,24H,4-6,9-14,16-18H2,1-3H3
InChIKeyPIPPVQKQCXAFTC-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.45
Rot. Bonds6

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

ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate (PubChem CID 24984841) has the molecular formula C28H39F3N2O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate
PubChem CID24984841
Molecular FormulaC28H39F3N2O3
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC Nameethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C28H39F3N2O3/c1-4-36-25(34)14-20-6-5-12-32(17-20)24-9-11-27(16-24,19(2)3)26(35)33-13-10-21-7-8-23(28(29,30)31)15-22(21)18-33/h7-8,15,19-20,24H,4-6,9-14,16-18H2,1-3H3
InChIKeyPIPPVQKQCXAFTC-UHFFFAOYSA-N
XLogP5.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate (CID 24984841) is ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1.
What is the InChIKey of ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate?
The InChIKey is PIPPVQKQCXAFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O3/c1-4-36-25(34)14-20-6-5-12-32(17-20)24-9-11-27(16-24,19(2)3)26(35)33-13-10-21-7-8-23(28(29,30)31)15-22(21)18-33/h7-8,15,19-20,24H,4-6,9-14,16-18H2,1-3H3.
What are the key properties of ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate?
ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate has a molecular weight of 508.63 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-3-yl]acetate is sourced from PubChem (CID 24984841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).