N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

C32H36F3N5O5 — CID 20682285

IUPACN-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(c2cccc(Oc3cc(C(C)(NC(C)=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O3.C2HF3O2/c1-6-30(14-7-8-15-34(4)28(30)37)24-10-9-11-25(16-24)38-26-17-23(13-12-22(26)18-31)29(3,33-21(2)36)27-19-32-20-35(27)5;3-2(4,5)1(6)7/h9-13,16-17,19-20H,6-8,14-15H2,1-5H3,(H,33,36);(H,6,7)/t29?,30-;/m0./s1
InChIKeyPVLYJQBYTQPIDZ-ZPVDLMNKSA-N
MW627.66 g/mol
LogP5.41
Rot. Bonds7

About N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 20682285) has the molecular formula C32H36F3N5O5 and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID20682285
Molecular FormulaC32H36F3N5O5
Molecular Weight627.66 g/mol
Exact Mass627.27
IUPAC NameN-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(c2cccc(Oc3cc(C(C)(NC(C)=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O3.C2HF3O2/c1-6-30(14-7-8-15-34(4)28(30)37)24-10-9-11-25(16-24)38-26-17-23(13-12-22(26)18-31)29(3,33-21(2)36)27-19-32-20-35(27)5;3-2(4,5)1(6)7/h9-13,16-17,19-20H,6-8,14-15H2,1-5H3,(H,33,36);(H,6,7)/t29?,30-;/m0./s1
InChIKeyPVLYJQBYTQPIDZ-ZPVDLMNKSA-N
XLogP5.41
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 20682285) is N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is CC[C@@]1(c2cccc(Oc3cc(C(C)(NC(C)=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVLYJQBYTQPIDZ-ZPVDLMNKSA-N. The full InChI is InChI=1S/C30H35N5O3.C2HF3O2/c1-6-30(14-7-8-15-34(4)28(30)37)24-10-9-11-25(16-24)38-26-17-23(13-12-22(26)18-31)29(3,33-21(2)36)27-19-32-20-35(27)5;3-2(4,5)1(6)7/h9-13,16-17,19-20H,6-8,14-15H2,1-5H3,(H,33,36);(H,6,7)/t29?,30-;/m0./s1.
What are the key properties of N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.66 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]phenyl]-1-(3-methylimidazol-4-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20682285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).