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

C25H33F3N2O3 — CID 24985009

IUPACmethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C25H33F3N2O3/c1-16(2)24(9-6-21(13-24)29-10-8-18(14-29)22(31)33-3)23(32)30-11-7-17-4-5-20(25(26,27)28)12-19(17)15-30/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3
InChIKeyMZXKECWYDZYXAT-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.28
Rot. Bonds4

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

methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate (PubChem CID 24985009) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
PubChem CID24985009
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Namemethyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1
InChIInChI=1S/C25H33F3N2O3/c1-16(2)24(9-6-21(13-24)29-10-8-18(14-29)22(31)33-3)23(32)30-11-7-17-4-5-20(25(26,27)28)12-19(17)15-30/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3
InChIKeyMZXKECWYDZYXAT-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate (CID 24985009) is methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C2CCC(C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)C1.
What is the InChIKey of methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate?
The InChIKey is MZXKECWYDZYXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-16(2)24(9-6-21(13-24)29-10-8-18(14-29)22(31)33-3)23(32)30-11-7-17-4-5-20(25(26,27)28)12-19(17)15-30/h4-5,12,16,18,21H,6-11,13-15H2,1-3H3.
What are the key properties of methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate?
methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 24985009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).