N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

C22H19F3N4O — CID 43049467

IUPACN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C(CNc2nccc(C(F)(F)F)n2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H19F3N4O/c1-30-15-8-6-14(7-9-15)17(18-13-27-19-5-3-2-4-16(18)19)12-28-21-26-11-10-20(29-21)22(23,24)25/h2-11,13,17,27H,12H2,1H3,(H,26,28,29)
InChIKeyLGIGSLIRCJLUQX-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.23
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 43049467) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID43049467
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(C(CNc2nccc(C(F)(F)F)n2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H19F3N4O/c1-30-15-8-6-14(7-9-15)17(18-13-27-19-5-3-2-4-16(18)19)12-28-21-26-11-10-20(29-21)22(23,24)25/h2-11,13,17,27H,12H2,1H3,(H,26,28,29)
InChIKeyLGIGSLIRCJLUQX-UHFFFAOYSA-N
XLogP5.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-4-methoxypyrimidin-2-amine
CID 9320368
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 58088410
3-[2,4-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)butan-2-yl]-1H-indole
CID 25008232
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1H-indazole-3-carboxamide
CID 43017319

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 43049467) is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(C(CNc2nccc(C(F)(F)F)n2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LGIGSLIRCJLUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-30-15-8-6-14(7-9-15)17(18-13-27-19-5-3-2-4-16(18)19)12-28-21-26-11-10-20(29-21)22(23,24)25/h2-11,13,17,27H,12H2,1H3,(H,26,28,29).
What are the key properties of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 412.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 43049467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).