4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C31H35F3N4O3S — CID 134136941

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C31H35F3N4O3S/c1-21-3-6-25(18-28(21)41-26-7-10-38(11-8-26)30(40)24-9-16-42-20-24)35-29(39)22-4-5-23(27(17-22)31(32,33)34)19-37-14-12-36(2)13-15-37/h3-6,9,16-18,20,26H,7-8,10-15,19H2,1-2H3,(H,35,39)
InChIKeyZUSIIJZRFHWWSA-UHFFFAOYSA-N
MW600.71 g/mol
LogP5.76
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134136941) has the molecular formula C31H35F3N4O3S and a molecular weight of 600.71 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134136941
Molecular FormulaC31H35F3N4O3S
Molecular Weight600.71 g/mol
Exact Mass600.24
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C31H35F3N4O3S/c1-21-3-6-25(18-28(21)41-26-7-10-38(11-8-26)30(40)24-9-16-42-20-24)35-29(39)22-4-5-23(27(17-22)31(32,33)34)19-37-14-12-36(2)13-15-37/h3-6,9,16-18,20,26H,7-8,10-15,19H2,1-2H3,(H,35,39)
InChIKeyZUSIIJZRFHWWSA-UHFFFAOYSA-N
XLogP5.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 134136941) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZUSIIJZRFHWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O3S/c1-21-3-6-25(18-28(21)41-26-7-10-38(11-8-26)30(40)24-9-16-42-20-24)35-29(39)22-4-5-23(27(17-22)31(32,33)34)19-37-14-12-36(2)13-15-37/h3-6,9,16-18,20,26H,7-8,10-15,19H2,1-2H3,(H,35,39).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.71 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134136941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).