[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H19F6N5O3 — CID 167442968

IUPAC[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCC1(c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F6N5O3/c21-19(22,23)13-9-28-16(29-10-13)30-3-5-31(6-4-30)17(33)34-11-18(1-2-18)12-7-14(20(24,25)26)15(32)27-8-12/h7-10H,1-6,11H2,(H,27,32)
InChIKeyWCBAHFGUKBIBJQ-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.19
Rot. Bonds4

About [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167442968) has the molecular formula C20H19F6N5O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167442968
Molecular FormulaC20H19F6N5O3
Molecular Weight491.39 g/mol
Exact Mass491.14
IUPAC Name[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESO=C(OCC1(c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H19F6N5O3/c21-19(22,23)13-9-28-16(29-10-13)30-3-5-31(6-4-30)17(33)34-11-18(1-2-18)12-7-14(20(24,25)26)15(32)27-8-12/h7-10H,1-6,11H2,(H,27,32)
InChIKeyWCBAHFGUKBIBJQ-UHFFFAOYSA-N
XLogP3.19
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 167442968) is [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is O=C(OCC1(c2c[nH]c(=O)c(C(F)(F)F)c2)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is WCBAHFGUKBIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O3/c21-19(22,23)13-9-28-16(29-10-13)30-3-5-31(6-4-30)17(33)34-11-18(1-2-18)12-7-14(20(24,25)26)15(32)27-8-12/h7-10H,1-6,11H2,(H,27,32).
What are the key properties of [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
[1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 491.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropyl]methyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167442968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).