2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

C39H43F6N5O4 — CID 87841390

IUPAC2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cnc(N(CCc2ccc(C(F)(F)F)cc2)CCN2CCc3ccc(CC(=O)O)cc3C2)nc1.O=C(Cc1ccc(C(F)(F)F)cc1)NCCO
InChIInChI=1S/C28H31F3N4O2.C11H12F3NO2/c1-2-20-17-32-27(33-18-20)35(12-9-21-4-7-25(8-5-21)28(29,30)31)14-13-34-11-10-23-6-3-22(16-26(36)37)15-24(23)19-34;12-11(13,14)9-3-1-8(2-4-9)7-10(17)15-5-6-16/h3-8,15,17-18H,2,9-14,16,19H2,1H3,(H,36,37);1-4,16H,5-7H2,(H,15,17)
InChIKeyNEMKGBQVACFCMO-UHFFFAOYSA-N
MW759.79 g/mol
LogP6.15
Rot. Bonds14

About 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 87841390) has the molecular formula C39H43F6N5O4 and a molecular weight of 759.79 g/mol. Its IUPAC name is 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID87841390
Molecular FormulaC39H43F6N5O4
Molecular Weight759.79 g/mol
Exact Mass759.32
IUPAC Name2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cnc(N(CCc2ccc(C(F)(F)F)cc2)CCN2CCc3ccc(CC(=O)O)cc3C2)nc1.O=C(Cc1ccc(C(F)(F)F)cc1)NCCO
InChIInChI=1S/C28H31F3N4O2.C11H12F3NO2/c1-2-20-17-32-27(33-18-20)35(12-9-21-4-7-25(8-5-21)28(29,30)31)14-13-34-11-10-23-6-3-22(16-26(36)37)15-24(23)19-34;12-11(13,14)9-3-1-8(2-4-9)7-10(17)15-5-6-16/h3-8,15,17-18H,2,9-14,16,19H2,1H3,(H,36,37);1-4,16H,5-7H2,(H,15,17)
InChIKeyNEMKGBQVACFCMO-UHFFFAOYSA-N
XLogP6.15
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 87841390) is 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is CCc1cnc(N(CCc2ccc(C(F)(F)F)cc2)CCN2CCc3ccc(CC(=O)O)cc3C2)nc1.O=C(Cc1ccc(C(F)(F)F)cc1)NCCO.
What is the InChIKey of 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NEMKGBQVACFCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2.C11H12F3NO2/c1-2-20-17-32-27(33-18-20)35(12-9-21-4-7-25(8-5-21)28(29,30)31)14-13-34-11-10-23-6-3-22(16-26(36)37)15-24(23)19-34;12-11(13,14)9-3-1-8(2-4-9)7-10(17)15-5-6-16/h3-8,15,17-18H,2,9-14,16,19H2,1H3,(H,36,37);1-4,16H,5-7H2,(H,15,17).
What are the key properties of 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 759.79 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid;N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87841390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).