N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C24H25F7N2O3 — CID 87719285

IUPACN-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24F4N2O.C2HF3O2/c1-27-19-9-4-15(5-10-19)21(29)28-13-17-12-16(6-11-20(17)23)14-2-7-18(8-3-14)22(24,25)26;3-2(4,5)1(6)7/h2-3,6-8,11-12,15,19,27H,4-5,9-10,13H2,1H3,(H,28,29);(H,6,7)
InChIKeyARVOWYZJFLEGCE-UHFFFAOYSA-N
MW522.46 g/mol
LogP5.54
Rot. Bonds5

About N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87719285) has the molecular formula C24H25F7N2O3 and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87719285
Molecular FormulaC24H25F7N2O3
Molecular Weight522.46 g/mol
Exact Mass522.18
IUPAC NameN-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24F4N2O.C2HF3O2/c1-27-19-9-4-15(5-10-19)21(29)28-13-17-12-16(6-11-20(17)23)14-2-7-18(8-3-14)22(24,25)26;3-2(4,5)1(6)7/h2-3,6-8,11-12,15,19,27H,4-5,9-10,13H2,1H3,(H,28,29);(H,6,7)
InChIKeyARVOWYZJFLEGCE-UHFFFAOYSA-N
XLogP5.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87719285) is N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CNC1CCC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARVOWYZJFLEGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O.C2HF3O2/c1-27-19-9-4-15(5-10-19)21(29)28-13-17-12-16(6-11-20(17)23)14-2-7-18(8-3-14)22(24,25)26;3-2(4,5)1(6)7/h2-3,6-8,11-12,15,19,27H,4-5,9-10,13H2,1H3,(H,28,29);(H,6,7).
What are the key properties of N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87719285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).