3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H31F8N5O3 — CID 87285345

IUPAC3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1cc(F)cc([C@H](N)Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3C(F)(F)F)c2=O)c1
InChIInChI=1S/C32H31F8N5O3/c1-18-12-20(14-21(33)13-18)26(41)17-45-29(46)28(43-10-8-42(9-11-43)15-22-6-7-27(48-22)32(38,39)40)19(2)44(30(45)47)16-23-24(31(35,36)37)4-3-5-25(23)34/h3-7,12-14,26H,8-11,15-17,41H2,1-2H3/t26-/m1/s1
InChIKeyDLJMJIBPZKNAIH-AREMUKBSSA-N
MW685.62 g/mol
LogP5.61
Rot. Bonds8

About 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 87285345) has the molecular formula C32H31F8N5O3 and a molecular weight of 685.62 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID87285345
Molecular FormulaC32H31F8N5O3
Molecular Weight685.62 g/mol
Exact Mass685.23
IUPAC Name3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1cc(F)cc([C@H](N)Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3C(F)(F)F)c2=O)c1
InChIInChI=1S/C32H31F8N5O3/c1-18-12-20(14-21(33)13-18)26(41)17-45-29(46)28(43-10-8-42(9-11-43)15-22-6-7-27(48-22)32(38,39)40)19(2)44(30(45)47)16-23-24(31(35,36)37)4-3-5-25(23)34/h3-7,12-14,26H,8-11,15-17,41H2,1-2H3/t26-/m1/s1
InChIKeyDLJMJIBPZKNAIH-AREMUKBSSA-N
XLogP5.61
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 87285345) is 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1cc(F)cc([C@H](N)Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3C(F)(F)F)c2=O)c1.
What is the InChIKey of 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is DLJMJIBPZKNAIH-AREMUKBSSA-N. The full InChI is InChI=1S/C32H31F8N5O3/c1-18-12-20(14-21(33)13-18)26(41)17-45-29(46)28(43-10-8-42(9-11-43)15-22-6-7-27(48-22)32(38,39)40)19(2)44(30(45)47)16-23-24(31(35,36)37)4-3-5-25(23)34/h3-7,12-14,26H,8-11,15-17,41H2,1-2H3/t26-/m1/s1.
What are the key properties of 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 685.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-(3-fluoro-5-methylphenyl)ethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87285345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).