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

C27H37F3N2O3 — CID 24984839

IUPACmethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C27H37F3N2O3/c1-18(2)26(10-6-23(16-26)31-11-7-19(8-12-31)14-24(33)35-3)25(34)32-13-9-20-4-5-22(27(28,29)30)15-21(20)17-32/h4-5,15,18-19,23H,6-14,16-17H2,1-3H3
InChIKeyCHHNRRCFYGXYHO-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.06
Rot. Bonds5

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

methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate (PubChem CID 24984839) has the molecular formula C27H37F3N2O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate
PubChem CID24984839
Molecular FormulaC27H37F3N2O3
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Namemethyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C27H37F3N2O3/c1-18(2)26(10-6-23(16-26)31-11-7-19(8-12-31)14-24(33)35-3)25(34)32-13-9-20-4-5-22(27(28,29)30)15-21(20)17-32/h4-5,15,18-19,23H,6-14,16-17H2,1-3H3
InChIKeyCHHNRRCFYGXYHO-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate (CID 24984839) is methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1.
What is the InChIKey of methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate?
The InChIKey is CHHNRRCFYGXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O3/c1-18(2)26(10-6-23(16-26)31-11-7-19(8-12-31)14-24(33)35-3)25(34)32-13-9-20-4-5-22(27(28,29)30)15-21(20)17-32/h4-5,15,18-19,23H,6-14,16-17H2,1-3H3.
What are the key properties of methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate 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 methyl 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetate is sourced from PubChem (CID 24984839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).