4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H26F3N3O4 — CID 44524134

IUPAC4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-17(2)27-16-22-14-21(10-13-24(22)30-3)19-8-11-23(12-9-19)28-25(29)20-6-4-18(15-26)5-7-20;3-2(4,5)1(6)7/h4-14,17,27H,16H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyIHKWNMDKXBUBSM-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.62
Rot. Bonds7

About 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524134) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524134
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-17(2)27-16-22-14-21(10-13-24(22)30-3)19-8-11-23(12-9-19)28-25(29)20-6-4-18(15-26)5-7-20;3-2(4,5)1(6)7/h4-14,17,27H,16H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyIHKWNMDKXBUBSM-UHFFFAOYSA-N
XLogP5.62
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524134) is 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CNC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IHKWNMDKXBUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2HF3O2/c1-17(2)27-16-22-14-21(10-13-24(22)30-3)19-8-11-23(12-9-19)28-25(29)20-6-4-18(15-26)5-7-20;3-2(4,5)1(6)7/h4-14,17,27H,16H2,1-3H3,(H,28,29);(H,6,7).
What are the key properties of 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).