methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C19H16ClF3N4O3 — CID 155775664

IUPACmethyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-29-18(28)11-9-13(20)16(24-10-11)26-5-7-27(8-6-26)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,9-10H,5-8H2,1H3
InChIKeyMCROTEYVYKHNGL-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.01
Rot. Bonds3

About methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 155775664) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID155775664
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Namemethyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O3/c1-29-18(28)11-9-13(20)16(24-10-11)26-5-7-27(8-6-26)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,9-10H,5-8H2,1H3
InChIKeyMCROTEYVYKHNGL-UHFFFAOYSA-N
XLogP4.01
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 155775664) is methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MCROTEYVYKHNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-29-18(28)11-9-13(20)16(24-10-11)26-5-7-27(8-6-26)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,9-10H,5-8H2,1H3.
What are the key properties of methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.81 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155775664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).