4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C30H28F6N6O2 — CID 58039731

IUPAC4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)n1
InChIInChI=1S/C30H28F6N6O2/c31-29(32,33)20-44-28-39-26(37-24-10-5-9-23(17-24)30(34,35)36)38-27(40-28)42-14-12-41(13-15-42)18-22-8-4-11-25(16-22)43-19-21-6-2-1-3-7-21/h1-11,16-17H,12-15,18-20H2,(H,37,38,39,40)
InChIKeyFRANZMVFQDSQCQ-UHFFFAOYSA-N
MW618.58 g/mol
LogP6.48
Rot. Bonds10

About 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039731) has the molecular formula C30H28F6N6O2 and a molecular weight of 618.58 g/mol. Its IUPAC name is 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58039731
Molecular FormulaC30H28F6N6O2
Molecular Weight618.58 g/mol
Exact Mass618.22
IUPAC Name4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESFC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)n1
InChIInChI=1S/C30H28F6N6O2/c31-29(32,33)20-44-28-39-26(37-24-10-5-9-23(17-24)30(34,35)36)38-27(40-28)42-14-12-41(13-15-42)18-22-8-4-11-25(16-22)43-19-21-6-2-1-3-7-21/h1-11,16-17H,12-15,18-20H2,(H,37,38,39,40)
InChIKeyFRANZMVFQDSQCQ-UHFFFAOYSA-N
XLogP6.48
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040339
4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040193
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 162601045
4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039444
4-(4-phenoxyphenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040449
2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 58039339
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
4-(2-phenylethenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 76670542
6-N-[2-[4-[4-(4-methoxyanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-4-N-(4-methoxyphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 56696819
(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667018
4-N-[(4-iodophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 162601082

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039731) is 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)n1.
What is the InChIKey of 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is FRANZMVFQDSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N6O2/c31-29(32,33)20-44-28-39-26(37-24-10-5-9-23(17-24)30(34,35)36)38-27(40-28)42-14-12-41(13-15-42)18-22-8-4-11-25(16-22)43-19-21-6-2-1-3-7-21/h1-11,16-17H,12-15,18-20H2,(H,37,38,39,40).
What are the key properties of 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 618.58 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).