2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone

C30H41F9N6O4 — CID 25140451

IUPAC2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCCN2CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H41F9N6O4/c1-49-24-8-3-2-7-23(24)42-18-15-41(16-19-42)10-4-9-40-11-5-12-44(26(47)29(34,35)36)21-22-45(27(48)30(37,38)39)14-6-13-43(20-17-40)25(46)28(31,32)33/h2-3,7-8H,4-6,9-22H2,1H3
InChIKeyMGBOBVJWWBBNIB-UHFFFAOYSA-N
MW720.68 g/mol
LogP3.48
Rot. Bonds6

About 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone

2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone (PubChem CID 25140451) has the molecular formula C30H41F9N6O4 and a molecular weight of 720.68 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
PubChem CID25140451
Molecular FormulaC30H41F9N6O4
Molecular Weight720.68 g/mol
Exact Mass720.30
IUPAC Name2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCCN2CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H41F9N6O4/c1-49-24-8-3-2-7-23(24)42-18-15-41(16-19-42)10-4-9-40-11-5-12-44(26(47)29(34,35)36)21-22-45(27(48)30(37,38)39)14-6-13-43(20-17-40)25(46)28(31,32)33/h2-3,7-8H,4-6,9-22H2,1H3
InChIKeyMGBOBVJWWBBNIB-UHFFFAOYSA-N
XLogP3.48
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.68
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2,2,2-trifluoro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 62491643
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]piperidine-2,6-diol;hydrochloride
CID 141019598
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
tert-butyl 4-(2-methoxycarbonylphenyl)piperazine-1-carboxylate;4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 174799520

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone (CID 25140451) is 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone is COc1ccccc1N1CCN(CCCN2CCCN(C(=O)C(F)(F)F)CCN(C(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone?
The InChIKey is MGBOBVJWWBBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F9N6O4/c1-49-24-8-3-2-7-23(24)42-18-15-41(16-19-42)10-4-9-40-11-5-12-44(26(47)29(34,35)36)21-22-45(27(48)30(37,38)39)14-6-13-43(20-17-40)25(46)28(31,32)33/h2-3,7-8H,4-6,9-22H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone?
2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone has a molecular weight of 720.68 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[11-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,8-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanone is sourced from PubChem (CID 25140451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).