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

C26H35F3N2O3 — CID 24985012

IUPAC2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(CC(=O)O)CC2)C1
InChIInChI=1S/C26H35F3N2O3/c1-17(2)25(9-5-22(15-25)30-10-6-18(7-11-30)13-23(32)33)24(34)31-12-8-19-3-4-21(26(27,28)29)14-20(19)16-31/h3-4,14,17-18,22H,5-13,15-16H2,1-2H3,(H,32,33)
InChIKeyQASSANMSAUPIHX-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.97
Rot. Bonds5

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

2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid (PubChem CID 24985012) has the molecular formula C26H35F3N2O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
PubChem CID24985012
Molecular FormulaC26H35F3N2O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(CC(=O)O)CC2)C1
InChIInChI=1S/C26H35F3N2O3/c1-17(2)25(9-5-22(15-25)30-10-6-18(7-11-30)13-23(32)33)24(34)31-12-8-19-3-4-21(26(27,28)29)14-20(19)16-31/h3-4,14,17-18,22H,5-13,15-16H2,1-2H3,(H,32,33)
InChIKeyQASSANMSAUPIHX-UHFFFAOYSA-N
XLogP4.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid (CID 24985012) is 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid is CC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid?
The InChIKey is QASSANMSAUPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O3/c1-17(2)25(9-5-22(15-25)30-10-6-18(7-11-30)13-23(32)33)24(34)31-12-8-19-3-4-21(26(27,28)29)14-20(19)16-31/h3-4,14,17-18,22H,5-13,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid?
2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24985012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).