N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C38H42F3N3O4S — CID 10168920

IUPACN-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1N(C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H42F3N3O4S/c1-3-48-36-27-28(2)11-20-35(36)44(49(46,47)34-9-5-4-6-10-34)33-21-25-43(26-22-33)24-8-7-23-42-37(45)31-14-12-29(13-15-31)30-16-18-32(19-17-30)38(39,40)41/h4-6,9-20,27,33H,3,7-8,21-26H2,1-2H3,(H,42,45)
InChIKeyOBKOOYNVLKZUBG-UHFFFAOYSA-N
MW693.83 g/mol
LogP7.95
Rot. Bonds13

About N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10168920) has the molecular formula C38H42F3N3O4S and a molecular weight of 693.83 g/mol. Its IUPAC name is N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10168920
Molecular FormulaC38H42F3N3O4S
Molecular Weight693.83 g/mol
Exact Mass693.28
IUPAC NameN-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1N(C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H42F3N3O4S/c1-3-48-36-27-28(2)11-20-35(36)44(49(46,47)34-9-5-4-6-10-34)33-21-25-43(26-22-33)24-8-7-23-42-37(45)31-14-12-29(13-15-31)30-16-18-32(19-17-30)38(39,40)41/h4-6,9-20,27,33H,3,7-8,21-26H2,1-2H3,(H,42,45)
InChIKeyOBKOOYNVLKZUBG-UHFFFAOYSA-N
XLogP7.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10168920) is N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCOc1cc(C)ccc1N(C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OBKOOYNVLKZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3O4S/c1-3-48-36-27-28(2)11-20-35(36)44(49(46,47)34-9-5-4-6-10-34)33-21-25-43(26-22-33)24-8-7-23-42-37(45)31-14-12-29(13-15-31)30-16-18-32(19-17-30)38(39,40)41/h4-6,9-20,27,33H,3,7-8,21-26H2,1-2H3,(H,42,45).
What are the key properties of N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 693.83 g/mol, XLogP of 7.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N-(benzenesulfonyl)-2-ethoxy-4-methylanilino]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10168920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).