N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide

C25H29F4N3O2 — CID 87719759

IUPACN-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCNC1CCC(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H29F4N3O2/c1-16(33)32(3)21-7-4-17(5-8-21)18-6-9-22(26)19(14-18)15-24(31-23(34)25(27,28)29)12-10-20(30-2)11-13-24/h4-9,14,20,30H,10-13,15H2,1-3H3,(H,31,34)
InChIKeyPSZCPSRGDMDQKN-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.60
Rot. Bonds6

About N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide

N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 87719759) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID87719759
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC NameN-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCNC1CCC(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H29F4N3O2/c1-16(33)32(3)21-7-4-17(5-8-21)18-6-9-22(26)19(14-18)15-24(31-23(34)25(27,28)29)12-10-20(30-2)11-13-24/h4-9,14,20,30H,10-13,15H2,1-3H3,(H,31,34)
InChIKeyPSZCPSRGDMDQKN-UHFFFAOYSA-N
XLogP4.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide (CID 87719759) is N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide is CNC1CCC(Cc2cc(-c3ccc(N(C)C(C)=O)cc3)ccc2F)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is PSZCPSRGDMDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O2/c1-16(33)32(3)21-7-4-17(5-8-21)18-6-9-22(26)19(14-18)15-24(31-23(34)25(27,28)29)12-10-20(30-2)11-13-24/h4-9,14,20,30H,10-13,15H2,1-3H3,(H,31,34).
What are the key properties of N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide?
N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 479.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-4-(methylamino)cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87719759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).