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

C26H35F3N2O4 — CID 10458502

IUPACethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate
SMILESCCOC(=O)C(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F3N2O4/c1-3-35-23(32)17(2)25(10-6-22(15-25)30-21-8-12-34-13-9-21)24(33)31-11-7-18-4-5-20(26(27,28)29)14-19(18)16-31/h4-5,14,17,21-22,30H,3,6-13,15-16H2,1-2H3/t17?,22-,25+/m1/s1
InChIKeyZUIVZTHQXQWDOP-ZGPVRYHASA-N
MW496.57 g/mol
LogP4.10
Rot. Bonds6

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

ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate (PubChem CID 10458502) has the molecular formula C26H35F3N2O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate
PubChem CID10458502
Molecular FormulaC26H35F3N2O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Nameethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate
SMILESCCOC(=O)C(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F3N2O4/c1-3-35-23(32)17(2)25(10-6-22(15-25)30-21-8-12-34-13-9-21)24(33)31-11-7-18-4-5-20(26(27,28)29)14-19(18)16-31/h4-5,14,17,21-22,30H,3,6-13,15-16H2,1-2H3/t17?,22-,25+/m1/s1
InChIKeyZUIVZTHQXQWDOP-ZGPVRYHASA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate?
The IUPAC name of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate (CID 10458502) is ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate.
What is the SMILES notation for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate?
The canonical SMILES for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate is CCOC(=O)C(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate?
The InChIKey is ZUIVZTHQXQWDOP-ZGPVRYHASA-N. The full InChI is InChI=1S/C26H35F3N2O4/c1-3-35-23(32)17(2)25(10-6-22(15-25)30-21-8-12-34-13-9-21)24(33)31-11-7-18-4-5-20(26(27,28)29)14-19(18)16-31/h4-5,14,17,21-22,30H,3,6-13,15-16H2,1-2H3/t17?,22-,25+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate?
ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate has a molecular weight of 496.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate is sourced from PubChem (CID 10458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).