[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H25ClF3N3O3 — CID 10218025

IUPAC[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H25ClF3N3O3/c1-4-20-23(32-22-17-9-7-6-8-15(17)12-21(22)36-14(3)34)25(35)33(5-2)24(31-20)18-11-10-16(13-19(18)27)26(28,29)30/h6-11,13,21-22,32H,4-5,12H2,1-3H3/t21-,22+/m0/s1
InChIKeyZUZHORIQQGPWCQ-FCHUYYIVSA-N
MW519.95 g/mol
LogP5.81
Rot. Bonds6

About [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10218025) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10218025
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC Name[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H25ClF3N3O3/c1-4-20-23(32-22-17-9-7-6-8-15(17)12-21(22)36-14(3)34)25(35)33(5-2)24(31-20)18-11-10-16(13-19(18)27)26(28,29)30/h6-11,13,21-22,32H,4-5,12H2,1-3H3/t21-,22+/m0/s1
InChIKeyZUZHORIQQGPWCQ-FCHUYYIVSA-N
XLogP5.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10218025) is [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is ZUZHORIQQGPWCQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3/c1-4-20-23(32-22-17-9-7-6-8-15(17)12-21(22)36-14(3)34)25(35)33(5-2)24(31-20)18-11-10-16(13-19(18)27)26(28,29)30/h6-11,13,21-22,32H,4-5,12H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 519.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10218025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).