3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

C31H30F7N5O2S — CID 87285668

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccc(C(F)(F)F)s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H30F7N5O2S/c1-19-27(41-14-12-40(13-15-41)16-21-10-11-26(46-21)31(36,37)38)28(44)43(18-25(39)20-6-3-2-4-7-20)29(45)42(19)17-22-23(30(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,39H2,1H3/t25-/m0/s1
InChIKeyHPEJIHNEKPHMFQ-VWLOTQADSA-N
MW669.67 g/mol
LogP5.63
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 87285668) has the molecular formula C31H30F7N5O2S and a molecular weight of 669.67 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID87285668
Molecular FormulaC31H30F7N5O2S
Molecular Weight669.67 g/mol
Exact Mass669.20
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccc(C(F)(F)F)s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C31H30F7N5O2S/c1-19-27(41-14-12-40(13-15-41)16-21-10-11-26(46-21)31(36,37)38)28(44)43(18-25(39)20-6-3-2-4-7-20)29(45)42(19)17-22-23(30(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,39H2,1H3/t25-/m0/s1
InChIKeyHPEJIHNEKPHMFQ-VWLOTQADSA-N
XLogP5.63
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 87285668) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccc(C(F)(F)F)s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is HPEJIHNEKPHMFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30F7N5O2S/c1-19-27(41-14-12-40(13-15-41)16-21-10-11-26(46-21)31(36,37)38)28(44)43(18-25(39)20-6-3-2-4-7-20)29(45)42(19)17-22-23(30(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,39H2,1H3/t25-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 669.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87285668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).