bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

C45H42Cl3F12N15O3 — CID 158854766

IUPACbis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.C[C@H]1CN[C@@H](C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/3C15H14ClF4N5O/c3*1-7-5-22-9(15(18,19)20)6-25(7)13-11(16)14(26)24-12(23-13)8-2-3-21-10(17)4-8/h3*2-4,7,9,22H,5-6H2,1H3,(H,23,24,26)/t7-,9+;;/m0../s1
InChIKeyIZXDVOWFMODLMC-CJGWJYNLSA-N
MW1175.27 g/mol
LogP7.06
Rot. Bonds6

About bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 158854766) has the molecular formula C45H42Cl3F12N15O3 and a molecular weight of 1175.27 g/mol. Its IUPAC name is bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Namebis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID158854766
Molecular FormulaC45H42Cl3F12N15O3
Molecular Weight1175.27 g/mol
Exact Mass1173.25
IUPAC Namebis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.C[C@H]1CN[C@@H](C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/3C15H14ClF4N5O/c3*1-7-5-22-9(15(18,19)20)6-25(7)13-11(16)14(26)24-12(23-13)8-2-3-21-10(17)4-8/h3*2-4,7,9,22H,5-6H2,1H3,(H,23,24,26)/t7-,9+;;/m0../s1
InChIKeyIZXDVOWFMODLMC-CJGWJYNLSA-N
XLogP7.06
TPSA221.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.27
LogP ≤ 57.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 158854766) is bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.C[C@H]1CN[C@@H](C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.
What is the InChIKey of bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is IZXDVOWFMODLMC-CJGWJYNLSA-N. The full InChI is InChI=1S/3C15H14ClF4N5O/c3*1-7-5-22-9(15(18,19)20)6-25(7)13-11(16)14(26)24-12(23-13)8-2-3-21-10(17)4-8/h3*2-4,7,9,22H,5-6H2,1H3,(H,23,24,26)/t7-,9+;;/m0../s1.
What are the key properties of bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 1175.27 g/mol, XLogP of 7.06, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158854766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).