[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C30H39F6N3O4 — CID 87747989

IUPAC[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1CCN(C(=O)c2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38F3N3O2.C2HF3O2/c1-5-24(6-2)33-17-19-34(20-18-33)27(35)22-9-7-21(8-10-22)26(15-16-32(3)4)36-25-13-11-23(12-14-25)28(29,30)31;3-2(4,5)1(6)7/h7-14,24,26H,5-6,15-20H2,1-4H3;(H,6,7)
InChIKeySFWPJGGNYZFOMO-UHFFFAOYSA-N
MW619.65 g/mol
LogP6.36
Rot. Bonds10

About [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 87747989) has the molecular formula C30H39F6N3O4 and a molecular weight of 619.65 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID87747989
Molecular FormulaC30H39F6N3O4
Molecular Weight619.65 g/mol
Exact Mass619.28
IUPAC Name[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCC(CC)N1CCN(C(=O)c2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H38F3N3O2.C2HF3O2/c1-5-24(6-2)33-17-19-34(20-18-33)27(35)22-9-7-21(8-10-22)26(15-16-32(3)4)36-25-13-11-23(12-14-25)28(29,30)31;3-2(4,5)1(6)7/h7-14,24,26H,5-6,15-20H2,1-4H3;(H,6,7)
InChIKeySFWPJGGNYZFOMO-UHFFFAOYSA-N
XLogP6.36
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)butyl]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 24948315
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69239017
3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69241814
N,N-dimethyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenoxy]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 24946144
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
2-methyl-3-[methyl-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]benzoyl]amino]propanoic acid
CID 67488139
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone
CID 87780599
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808
2-cyclopentyl-N-ethyl-N-methyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024137

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 87747989) is [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCC(CC)N1CCN(C(=O)c2ccc(C(CCN(C)C)Oc3ccc(C(F)(F)F)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SFWPJGGNYZFOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O2.C2HF3O2/c1-5-24(6-2)33-17-19-34(20-18-33)27(35)22-9-7-21(8-10-22)26(15-16-32(3)4)36-25-13-11-23(12-14-25)28(29,30)31;3-2(4,5)1(6)7/h7-14,24,26H,5-6,15-20H2,1-4H3;(H,6,7).
What are the key properties of [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 619.65 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-1-[4-(trifluoromethyl)phenoxy]propyl]phenyl]-(4-pentan-3-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87747989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).