MCROTEYVYKHNGL-UHFFFAOYSA-N

Name: MCROTEYVYKHNGL-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₆ClF₃N₄O₃ — CID 155775664

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 MCROTEYVYKHNGL-UHFFFAOYSA-N

MCROTEYVYKHNGL-UHFFFAOYSA-N (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 Name	MCROTEYVYKHNGL-UHFFFAOYSA-N
PubChem CID	155775664
Molecular Formula	C₁₉H₁₆ClF₃N₄O₃
Molecular Weight	440.81 g/mol
Exact Mass	440.09
IUPAC Name	methyl 5-chloro-6-[4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILES	COC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1
InChI	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
InChIKey	MCROTEYVYKHNGL-UHFFFAOYSA-N
XLogP	4.01
TPSA	71.70 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.81
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of MCROTEYVYKHNGL-UHFFFAOYSA-N?

The IUPAC name of MCROTEYVYKHNGL-UHFFFAOYSA-N (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 MCROTEYVYKHNGL-UHFFFAOYSA-N?

The canonical SMILES for MCROTEYVYKHNGL-UHFFFAOYSA-N is COC(=O)c1cnc(N2CCN(c3noc4cccc(C(F)(F)F)c34)CC2)c(Cl)c1.

What is the InChIKey of MCROTEYVYKHNGL-UHFFFAOYSA-N?

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 MCROTEYVYKHNGL-UHFFFAOYSA-N?

MCROTEYVYKHNGL-UHFFFAOYSA-N 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 MCROTEYVYKHNGL-UHFFFAOYSA-N is sourced from PubChem (CID 155775664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155775664 — identifiers, structure, computed properties (public domain)

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