[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate

C19H22F3N5O3 — CID 167442899

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2CCN(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C19H22F3N5O3/c1-12-9-24-17(25-10-12)26-3-5-27(6-4-26)18(29)30-13(2)7-14-8-15(19(20,21)22)16(28)23-11-14/h8-11,13H,3-7H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyWPNAOIXOLJIVKK-ZDUSSCGKSA-N
MW425.41 g/mol
LogP2.38
Rot. Bonds4

About [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442899) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442899
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESCc1cnc(N2CCN(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C19H22F3N5O3/c1-12-9-24-17(25-10-12)26-3-5-27(6-4-26)18(29)30-13(2)7-14-8-15(19(20,21)22)16(28)23-11-14/h8-11,13H,3-7H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyWPNAOIXOLJIVKK-ZDUSSCGKSA-N
XLogP2.38
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US20240351997, Example 155
CID 167442745
US20240351997, Example 183
CID 167442746
US20240351997, Example 157
CID 167442747
US20240351997, Example 179
CID 167442750
US20240351997, Example 163
CID 167442754
US20240351997, Example 107
CID 167442755
US20240351997, Example 173
CID 167442760
US20240351997, Example 37
CID 167442762
US20240351997, Example 91
CID 167442767
US20240351997, Example 184
CID 167442768
US20240351997, Example 165
CID 167442769
US20240351997, Example 44
CID 167442772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate (CID 167442899) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is Cc1cnc(N2CCN(C(=O)O[C@@H](C)Cc3c[nH]c(=O)c(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is WPNAOIXOLJIVKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-12-9-24-17(25-10-12)26-3-5-27(6-4-26)18(29)30-13(2)7-14-8-15(19(20,21)22)16(28)23-11-14/h8-11,13H,3-7H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] 4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).