[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate

C27H35F3N2O5 — CID 58629580

IUPAC[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate
SMILESCC(=O)OC(C1CC1)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H35F3N2O5/c1-16(33)36-22(18-5-6-18)26(11-9-21(14-26)31-24(35)37-25(2,3)4)23(34)32-12-10-17-7-8-20(27(28,29)30)13-19(17)15-32/h7-8,13,18,21-22H,5-6,9-12,14-15H2,1-4H3,(H,31,35)/t21-,22?,26+/m1/s1
InChIKeyQHTNSSIKAIUQMP-MXXUUHNBSA-N
MW524.58 g/mol
LogP5.00
Rot. Bonds5

About [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate

[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate (PubChem CID 58629580) has the molecular formula C27H35F3N2O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate.

Molecular Properties

Compound Name[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate
PubChem CID58629580
Molecular FormulaC27H35F3N2O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate
SMILESCC(=O)OC(C1CC1)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H35F3N2O5/c1-16(33)36-22(18-5-6-18)26(11-9-21(14-26)31-24(35)37-25(2,3)4)23(34)32-12-10-17-7-8-20(27(28,29)30)13-19(17)15-32/h7-8,13,18,21-22H,5-6,9-12,14-15H2,1-4H3,(H,31,35)/t21-,22?,26+/m1/s1
InChIKeyQHTNSSIKAIUQMP-MXXUUHNBSA-N
XLogP5.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate?
The IUPAC name of [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate (CID 58629580) is [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate.
What is the SMILES notation for [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate?
The canonical SMILES for [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate is CC(=O)OC(C1CC1)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate?
The InChIKey is QHTNSSIKAIUQMP-MXXUUHNBSA-N. The full InChI is InChI=1S/C27H35F3N2O5/c1-16(33)36-22(18-5-6-18)26(11-9-21(14-26)31-24(35)37-25(2,3)4)23(34)32-12-10-17-7-8-20(27(28,29)30)13-19(17)15-32/h7-8,13,18,21-22H,5-6,9-12,14-15H2,1-4H3,(H,31,35)/t21-,22?,26+/m1/s1.
What are the key properties of [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate?
[cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate has a molecular weight of 524.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]methyl] acetate is sourced from PubChem (CID 58629580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).