methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate

C28H30F3N3O3 — CID 58970324

IUPACmethyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate
SMILESCCc1cnc(N(CCC2CCc3c(CC(=O)OC)cccc3O2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H30F3N3O3/c1-3-19-16-32-27(33-17-19)34(18-20-7-9-22(10-8-20)28(29,30)31)14-13-23-11-12-24-21(15-26(35)36-2)5-4-6-25(24)37-23/h4-10,16-17,23H,3,11-15,18H2,1-2H3
InChIKeyNMWJQPJLBIUOOV-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.56
Rot. Bonds9

About methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate

methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate (PubChem CID 58970324) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate
PubChem CID58970324
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Namemethyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate
SMILESCCc1cnc(N(CCC2CCc3c(CC(=O)OC)cccc3O2)Cc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H30F3N3O3/c1-3-19-16-32-27(33-17-19)34(18-20-7-9-22(10-8-20)28(29,30)31)14-13-23-11-12-24-21(15-26(35)36-2)5-4-6-25(24)37-23/h4-10,16-17,23H,3,11-15,18H2,1-2H3
InChIKeyNMWJQPJLBIUOOV-UHFFFAOYSA-N
XLogP5.56
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate
CID 159228943
2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3-methyl-3,4-dihydro-2H-chromen-7-yl]acetic acid
CID 69130776
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 4-[[[2-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-formylamino]methyl]benzoate
CID 174784888
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
CID 10174492
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
CID 132541057
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]methyl]-N-(dicyclopropylmethyl)-8-methylquinolin-2-amine
CID 57444413
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate (CID 58970324) is methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate is CCc1cnc(N(CCC2CCc3c(CC(=O)OC)cccc3O2)Cc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate?
The InChIKey is NMWJQPJLBIUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-3-19-16-32-27(33-17-19)34(18-20-7-9-22(10-8-20)28(29,30)31)14-13-23-11-12-24-21(15-26(35)36-2)5-4-6-25(24)37-23/h4-10,16-17,23H,3,11-15,18H2,1-2H3.
What are the key properties of methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate?
methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate has a molecular weight of 513.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3,4-dihydro-2H-chromen-5-yl]acetate is sourced from PubChem (CID 58970324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).