methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate

C26H35F3N2O4 — CID 10006021

IUPACmethyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate
SMILESCOC(=O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F3N2O4/c1-34-23(32)3-2-10-25(11-6-22(16-25)30-21-8-13-35-14-9-21)24(33)31-12-7-18-4-5-20(26(27,28)29)15-19(18)17-31/h4-5,15,21-22,30H,2-3,6-14,16-17H2,1H3/t22-,25+/m1/s1
InChIKeyDKAXLXQLGJYVAS-RDGATRHJSA-N
MW496.57 g/mol
LogP4.24
Rot. Bonds7

About methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate

methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate (PubChem CID 10006021) has the molecular formula C26H35F3N2O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate
PubChem CID10006021
Molecular FormulaC26H35F3N2O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Namemethyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate
SMILESCOC(=O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F3N2O4/c1-34-23(32)3-2-10-25(11-6-22(16-25)30-21-8-13-35-14-9-21)24(33)31-12-7-18-4-5-20(26(27,28)29)15-19(18)17-31/h4-5,15,21-22,30H,2-3,6-14,16-17H2,1H3/t22-,25+/m1/s1
InChIKeyDKAXLXQLGJYVAS-RDGATRHJSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate (CID 10006021) is methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate is COC(=O)CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate?
The InChIKey is DKAXLXQLGJYVAS-RDGATRHJSA-N. The full InChI is InChI=1S/C26H35F3N2O4/c1-34-23(32)3-2-10-25(11-6-22(16-25)30-21-8-13-35-14-9-21)24(33)31-12-7-18-4-5-20(26(27,28)29)15-19(18)17-31/h4-5,15,21-22,30H,2-3,6-14,16-17H2,1H3/t22-,25+/m1/s1.
What are the key properties of methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate?
methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate has a molecular weight of 496.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]butanoate is sourced from PubChem (CID 10006021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).