4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C30H33F4N3O4S — CID 169273123

IUPAC4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c(F)c2)c1
InChIInChI=1S/C30H33F4N3O4S/c1-3-41-26-6-4-5-23(19-26)24-9-12-27(28(31)20-24)21(2)36-14-16-37(17-15-36)25-10-7-22(8-11-25)29(38)35-42(39,40)18-13-30(32,33)34/h4-12,19-21H,3,13-18H2,1-2H3,(H,35,38)
InChIKeyALTAPXJMLYWQKG-UHFFFAOYSA-N
MW607.67 g/mol
LogP5.79
Rot. Bonds10

About 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169273123) has the molecular formula C30H33F4N3O4S and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169273123
Molecular FormulaC30H33F4N3O4S
Molecular Weight607.67 g/mol
Exact Mass607.21
IUPAC Name4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c(F)c2)c1
InChIInChI=1S/C30H33F4N3O4S/c1-3-41-26-6-4-5-23(19-26)24-9-12-27(28(31)20-24)21(2)36-14-16-37(17-15-36)25-10-7-22(8-11-25)29(38)35-42(39,40)18-13-30(32,33)34/h4-12,19-21H,3,13-18H2,1-2H3,(H,35,38)
InChIKeyALTAPXJMLYWQKG-UHFFFAOYSA-N
XLogP5.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169272822
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 167167795
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169273390
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
N,N-diethyl-4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169272439
4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169272402
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
4-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169273139
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169271007

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169273123) is 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c(F)c2)c1.
What is the InChIKey of 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is ALTAPXJMLYWQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N3O4S/c1-3-41-26-6-4-5-23(19-26)24-9-12-27(28(31)20-24)21(2)36-14-16-37(17-15-36)25-10-7-22(8-11-25)29(38)35-42(39,40)18-13-30(32,33)34/h4-12,19-21H,3,13-18H2,1-2H3,(H,35,38).
What are the key properties of 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 607.67 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169273123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).