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

C26H25ClF4N2O4 — CID 44524619

IUPAC3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClFN2O2.C2HF3O2/c1-15(2)27-14-19-11-16(8-10-23(19)30-3)17-7-9-22(21(26)13-17)28-24(29)18-5-4-6-20(25)12-18;3-2(4,5)1(6)7/h4-13,15,27H,14H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyRJYOQAPRXIFRHT-UHFFFAOYSA-N
MW540.94 g/mol
LogP6.54
Rot. Bonds7

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

3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524619) has the molecular formula C26H25ClF4N2O4 and a molecular weight of 540.94 g/mol. Its IUPAC name is 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524619
Molecular FormulaC26H25ClF4N2O4
Molecular Weight540.94 g/mol
Exact Mass540.14
IUPAC Name3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1CNC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClFN2O2.C2HF3O2/c1-15(2)27-14-19-11-16(8-10-23(19)30-3)17-7-9-22(21(26)13-17)28-24(29)18-5-4-6-20(25)12-18;3-2(4,5)1(6)7/h4-13,15,27H,14H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyRJYOQAPRXIFRHT-UHFFFAOYSA-N
XLogP6.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524619) is 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1CNC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RJYOQAPRXIFRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O2.C2HF3O2/c1-15(2)27-14-19-11-16(8-10-23(19)30-3)17-7-9-22(21(26)13-17)28-24(29)18-5-4-6-20(25)12-18;3-2(4,5)1(6)7/h4-13,15,27H,14H2,1-3H3,(H,28,29);(H,6,7).
What are the key properties of 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.94 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-fluoro-4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).