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HFSLKMXCKGYVBS-UHFFFAOYSA-N

C27H24F4N4O3 — CID 66562692

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

IUPACN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)
InChIKeyHFSLKMXCKGYVBS-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.22
Rot. Bonds9

About HFSLKMXCKGYVBS-UHFFFAOYSA-N

HFSLKMXCKGYVBS-UHFFFAOYSA-N (PubChem CID 66562692) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameHFSLKMXCKGYVBS-UHFFFAOYSA-N
PubChem CID66562692
Molecular FormulaC27H24F4N4O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC NameN-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCOc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)
InChIKeyHFSLKMXCKGYVBS-UHFFFAOYSA-N
XLogP6.22
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of HFSLKMXCKGYVBS-UHFFFAOYSA-N?
The IUPAC name of HFSLKMXCKGYVBS-UHFFFAOYSA-N (CID 66562692) is N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for HFSLKMXCKGYVBS-UHFFFAOYSA-N?
The canonical SMILES for HFSLKMXCKGYVBS-UHFFFAOYSA-N is COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(C(=O)NC5CC5)cc4)c3c2)cc1F.
What is the InChIKey of HFSLKMXCKGYVBS-UHFFFAOYSA-N?
The InChIKey is HFSLKMXCKGYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36).
What are the key properties of HFSLKMXCKGYVBS-UHFFFAOYSA-N?
HFSLKMXCKGYVBS-UHFFFAOYSA-N has a molecular weight of 528.51 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for HFSLKMXCKGYVBS-UHFFFAOYSA-N is sourced from PubChem (CID 66562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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