(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C26H39F3N2O3 — CID 71069561

IUPAC(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCC[C@@](CCNC1CCOCC1OC)(C(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C(C)C
InChIInChI=1S/C26H39F3N2O3/c1-5-10-25(18(2)3,11-12-30-22-9-14-34-17-23(22)33-4)24(32)31-13-8-19-6-7-21(26(27,28)29)15-20(19)16-31/h6-7,15,18,22-23,30H,5,8-14,16-17H2,1-4H3/t22?,23?,25-/m0/s1
InChIKeyCUJUTCPGNAHGEO-RVMZIBIISA-N
MW484.60 g/mol
LogP4.82
Rot. Bonds9

About (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 71069561) has the molecular formula C26H39F3N2O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID71069561
Molecular FormulaC26H39F3N2O3
Molecular Weight484.60 g/mol
Exact Mass484.29
IUPAC Name(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCC[C@@](CCNC1CCOCC1OC)(C(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C(C)C
InChIInChI=1S/C26H39F3N2O3/c1-5-10-25(18(2)3,11-12-30-22-9-14-34-17-23(22)33-4)24(32)31-13-8-19-6-7-21(26(27,28)29)15-20(19)16-31/h6-7,15,18,22-23,30H,5,8-14,16-17H2,1-4H3/t22?,23?,25-/m0/s1
InChIKeyCUJUTCPGNAHGEO-RVMZIBIISA-N
XLogP4.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 71069561) is (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCC[C@@](CCNC1CCOCC1OC)(C(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C(C)C.
What is the InChIKey of (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is CUJUTCPGNAHGEO-RVMZIBIISA-N. The full InChI is InChI=1S/C26H39F3N2O3/c1-5-10-25(18(2)3,11-12-30-22-9-14-34-17-23(22)33-4)24(32)31-13-8-19-6-7-21(26(27,28)29)15-20(19)16-31/h6-7,15,18,22-23,30H,5,8-14,16-17H2,1-4H3/t22?,23?,25-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 484.60 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 71069561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).