[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate

C32H39F3N4O4 — CID 170080534

IUPAC[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)c1cnc(-c2ccc(-c3ncc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cn3)cc2)nc1
InChIInChI=1S/C32H39F3N4O4/c1-4-6-8-10-12-22(3)42-30(40)25-18-36-28(37-19-25)23-14-16-24(17-15-23)29-38-20-26(21-39-29)31(41)43-27(32(33,34)35)13-11-9-7-5-2/h14-22,27H,4-13H2,1-3H3/t22-,27+/m1/s1
InChIKeyAMYJUPXRRLYUCD-AMGIVPHBSA-N
MW600.68 g/mol
LogP8.17
Rot. Bonds16

About [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate

[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate (PubChem CID 170080534) has the molecular formula C32H39F3N4O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
PubChem CID170080534
Molecular FormulaC32H39F3N4O4
Molecular Weight600.68 g/mol
Exact Mass600.29
IUPAC Name[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate
SMILESCCCCCC[C@@H](C)OC(=O)c1cnc(-c2ccc(-c3ncc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cn3)cc2)nc1
InChIInChI=1S/C32H39F3N4O4/c1-4-6-8-10-12-22(3)42-30(40)25-18-36-28(37-19-25)23-14-16-24(17-15-23)29-38-20-26(21-39-29)31(41)43-27(32(33,34)35)13-11-9-7-5-2/h14-22,27H,4-13H2,1-3H3/t22-,27+/m1/s1
InChIKeyAMYJUPXRRLYUCD-AMGIVPHBSA-N
XLogP8.17
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
CID 139806896
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-nonylphenyl)pyrimidine-5-carboxylate
CID 22913215
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
CID 70191677
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate?
The IUPAC name of [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate (CID 170080534) is [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate is CCCCCC[C@@H](C)OC(=O)c1cnc(-c2ccc(-c3ncc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cn3)cc2)nc1.
What is the InChIKey of [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate?
The InChIKey is AMYJUPXRRLYUCD-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H39F3N4O4/c1-4-6-8-10-12-22(3)42-30(40)25-18-36-28(37-19-25)23-14-16-24(17-15-23)29-38-20-26(21-39-29)31(41)43-27(32(33,34)35)13-11-9-7-5-2/h14-22,27H,4-13H2,1-3H3/t22-,27+/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate?
[(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 2-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylpyrimidin-2-yl]phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 170080534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).