4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C33H38F3N5O3 — CID 134148414

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C33H38F3N5O3/c1-23-5-8-27(20-30(23)44-28-9-12-41(13-10-28)31(42)18-24-4-3-11-37-21-24)38-32(43)25-6-7-26(29(19-25)33(34,35)36)22-40-16-14-39(2)15-17-40/h3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3,(H,38,43)
InChIKeyVJFLDYVORQJAIN-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.02
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134148414) has the molecular formula C33H38F3N5O3 and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134148414
Molecular FormulaC33H38F3N5O3
Molecular Weight609.69 g/mol
Exact Mass609.29
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C33H38F3N5O3/c1-23-5-8-27(20-30(23)44-28-9-12-41(13-10-28)31(42)18-24-4-3-11-37-21-24)38-32(43)25-6-7-26(29(19-25)33(34,35)36)22-40-16-14-39(2)15-17-40/h3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3,(H,38,43)
InChIKeyVJFLDYVORQJAIN-UHFFFAOYSA-N
XLogP5.02
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.02
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-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 134148414) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VJFLDYVORQJAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O3/c1-23-5-8-27(20-30(23)44-28-9-12-41(13-10-28)31(42)18-24-4-3-11-37-21-24)38-32(43)25-6-7-26(29(19-25)33(34,35)36)22-40-16-14-39(2)15-17-40/h3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3,(H,38,43).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 609.69 g/mol, XLogP of 5.02, 8 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-(2-pyridin-3-ylacetyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134148414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).