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XTZLTUBNIALKLW-UAPYVXQJSA-N

C25H26F2N4O4 — CID 126688425

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(difluoromethyl)-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C25H26F2N4O4/c26-23(27)15-2-1-3-16(12-15)24(34)29-25-28-20-13-18(30-10-11-35-14-22(30)33)6-9-21(20)31(25)17-4-7-19(32)8-5-17/h1-3,6,9,12-13,17,19,23,32H,4-5,7-8,10-11,14H2,(H,28,29,34)
InChIKeyXTZLTUBNIALKLW-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.07
Rot. Bonds5

About XTZLTUBNIALKLW-UAPYVXQJSA-N

XTZLTUBNIALKLW-UAPYVXQJSA-N (PubChem CID 126688425) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameXTZLTUBNIALKLW-UAPYVXQJSA-N
PubChem CID126688425
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name3-(difluoromethyl)-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C25H26F2N4O4/c26-23(27)15-2-1-3-16(12-15)24(34)29-25-28-20-13-18(30-10-11-35-14-22(30)33)6-9-21(20)31(25)17-4-7-19(32)8-5-17/h1-3,6,9,12-13,17,19,23,32H,4-5,7-8,10-11,14H2,(H,28,29,34)
InChIKeyXTZLTUBNIALKLW-UHFFFAOYSA-N
XLogP4.07
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of XTZLTUBNIALKLW-UAPYVXQJSA-N?
The IUPAC name of XTZLTUBNIALKLW-UAPYVXQJSA-N (CID 126688425) is 3-(difluoromethyl)-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for XTZLTUBNIALKLW-UAPYVXQJSA-N?
The canonical SMILES for XTZLTUBNIALKLW-UAPYVXQJSA-N is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)F)c1.
What is the InChIKey of XTZLTUBNIALKLW-UAPYVXQJSA-N?
The InChIKey is XTZLTUBNIALKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-23(27)15-2-1-3-16(12-15)24(34)29-25-28-20-13-18(30-10-11-35-14-22(30)33)6-9-21(20)31(25)17-4-7-19(32)8-5-17/h1-3,6,9,12-13,17,19,23,32H,4-5,7-8,10-11,14H2,(H,28,29,34).
What are the key properties of XTZLTUBNIALKLW-UAPYVXQJSA-N?
XTZLTUBNIALKLW-UAPYVXQJSA-N has a molecular weight of 484.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for XTZLTUBNIALKLW-UAPYVXQJSA-N is sourced from PubChem (CID 126688425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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