2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

C27H29F3N4O2 — CID 58970334

IUPAC2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESCCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H29F3N4O2/c1-2-19-16-31-26(32-17-19)34(24-8-6-23(7-9-24)27(28,29)30)12-3-11-33-13-10-21-5-4-20(15-25(35)36)14-22(21)18-33/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,35,36)
InChIKeyKSEWNJBHDLKEFU-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.27
Rot. Bonds9

About 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (PubChem CID 58970334) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
PubChem CID58970334
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESCCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H29F3N4O2/c1-2-19-16-31-26(32-17-19)34(24-8-6-23(7-9-24)27(28,29)30)12-3-11-33-13-10-21-5-4-20(15-25(35)36)14-22(21)18-33/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,35,36)
InChIKeyKSEWNJBHDLKEFU-UHFFFAOYSA-N
XLogP5.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Bis(4-fluorophenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880246
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
2-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
CID 118307518
2-[4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetic acid
CID 118307520
1-[2-[2-[2-(4-Piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
CID 122362925
2-[3-(2-Tert-butylpyrimidin-5-yl)-4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 71449239
2-[4-[(2-Phenylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624961
{4-[4-(4-Methylphenyl)-2-morpholin-4-ylpyrimidin-5-yl]phenyl}acetic acid
CID 50983597
(4-{4-[2-(3-Fluorophenylamino)-pyrimidin-5-yl]-phenyl}-cyclohexyl)-acetic acid
CID 44227710
2-[6-Fluoro-3-methyl-4-[(4-pyrimidin-5-ylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205536
(4-{4-[2-(6-Trifluoromethyl-pyridin-3-ylamino)-pyrimidin-5-yl]-phenyl}-cyclohexyl)-acetic acid
CID 57899109

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The IUPAC name of 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (CID 58970334) is 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is CCc1cnc(N(CCCN2CCc3ccc(CC(=O)O)cc3C2)c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The InChIKey is KSEWNJBHDLKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-2-19-16-31-26(32-17-19)34(24-8-6-23(7-9-24)27(28,29)30)12-3-11-33-13-10-21-5-4-20(15-25(35)36)14-22(21)18-33/h4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,35,36).
What are the key properties of 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid has a molecular weight of 498.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is sourced from PubChem (CID 58970334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).