FDWQJGZEIQIIGP-UHFFFAOYSA-N

C₄₅H₅₄ClF₃N₄O₈ — CID 158002352

About FDWQJGZEIQIIGP-UHFFFAOYSA-N

FDWQJGZEIQIIGP-UHFFFAOYSA-N (PubChem CID 158002352) has the molecular formula C₄₅H₅₄ClF₃N₄O₈ and a molecular weight of 871.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate.

Molecular Properties

• Compound Name: FDWQJGZEIQIIGP-UHFFFAOYSA-N
• PubChem CID: 158002352
• Molecular Formula: C₄₅H₅₄ClF₃N₄O₈
• Molecular Weight: 871.39 g/mol
• Exact Mass: 870.36
• IUPAC Name: tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ncccn3)cc2)C1
• InChI: InChI=1S/C24H27ClF3NO4.C21H27N3O4/c1-23(2,3)33-22(30)10-11-29-12-13-31-21(15-29)16-4-6-17(7-5-16)32-18-8-9-20(25)19(14-18)24(26,27)28;1-21(2,3)28-19(25)9-12-24-13-14-26-18(15-24)16-5-7-17(8-6-16)27-20-22-10-4-11-23-20/h4-9,14,21H,10-13,15H2,1-3H3;4-8,10-11,18H,9,12-15H2,1-3H3
• InChIKey: FDWQJGZEIQIIGP-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 121.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.39
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of FDWQJGZEIQIIGP-UHFFFAOYSA-N (CID 158002352) is tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate.

What is the SMILES notation for FDWQJGZEIQIIGP-UHFFFAOYSA-N?

The canonical SMILES for FDWQJGZEIQIIGP-UHFFFAOYSA-N is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.CC(C)(C)OC(=O)CCN1CCOC(c2ccc(Oc3ncccn3)cc2)C1.

What is the InChIKey of FDWQJGZEIQIIGP-UHFFFAOYSA-N?

The InChIKey is FDWQJGZEIQIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO4.C21H27N3O4/c1-23(2,3)33-22(30)10-11-29-12-13-31-21(15-29)16-4-6-17(7-5-16)32-18-8-9-20(25)19(14-18)24(26,27)28;1-21(2,3)28-19(25)9-12-24-13-14-26-18(15-24)16-5-7-17(8-6-16)27-20-22-10-4-11-23-20/h4-9,14,21H,10-13,15H2,1-3H3;4-8,10-11,18H,9,12-15H2,1-3H3.

What are the key properties of FDWQJGZEIQIIGP-UHFFFAOYSA-N?

FDWQJGZEIQIIGP-UHFFFAOYSA-N has a molecular weight of 871.39 g/mol, XLogP of 9.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for FDWQJGZEIQIIGP-UHFFFAOYSA-N is sourced from PubChem (CID 158002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158002352 — identifiers, structure, computed properties (public domain)

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