N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid

C23H27F4N3O3 — CID 87719877

IUPACN-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(NC=O)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O.C2HF3O2/c1-23-18-7-9-19(10-8-18)24-13-17-12-16(4-11-21(17)22)15-2-5-20(6-3-15)25-14-26;3-2(4,5)1(6)7/h2-6,11-12,14,18-19,23-24H,7-10,13H2,1H3,(H,25,26);(H,6,7)
InChIKeyGPYKUNGJVUEDFP-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.31
Rot. Bonds7

About N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid

N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid (PubChem CID 87719877) has the molecular formula C23H27F4N3O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid
PubChem CID87719877
Molecular FormulaC23H27F4N3O3
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC NameN-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(NC=O)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O.C2HF3O2/c1-23-18-7-9-19(10-8-18)24-13-17-12-16(4-11-21(17)22)15-2-5-20(6-3-15)25-14-26;3-2(4,5)1(6)7/h2-6,11-12,14,18-19,23-24H,7-10,13H2,1H3,(H,25,26);(H,6,7)
InChIKeyGPYKUNGJVUEDFP-UHFFFAOYSA-N
XLogP4.31
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid (CID 87719877) is N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid is CNC1CCC(NCc2cc(-c3ccc(NC=O)cc3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid?
The InChIKey is GPYKUNGJVUEDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O.C2HF3O2/c1-23-18-7-9-19(10-8-18)24-13-17-12-16(4-11-21(17)22)15-2-5-20(6-3-15)25-14-26;3-2(4,5)1(6)7/h2-6,11-12,14,18-19,23-24H,7-10,13H2,1H3,(H,25,26);(H,6,7).
What are the key properties of N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid?
N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]formamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87719877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).