4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C30H35F3N6O2 — CID 134130252

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C30H35F3N6O2/c1-21-4-7-24(19-27(21)41-25-8-12-39(13-9-25)29-34-10-3-11-35-29)36-28(40)22-5-6-23(26(18-22)30(31,32)33)20-38-16-14-37(2)15-17-38/h3-7,10-11,18-19,25H,8-9,12-17,20H2,1-2H3,(H,36,40)
InChIKeyOERKSZVOTHPYEF-UHFFFAOYSA-N
MW568.64 g/mol
LogP4.85
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134130252) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134130252
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C30H35F3N6O2/c1-21-4-7-24(19-27(21)41-25-8-12-39(13-9-25)29-34-10-3-11-35-29)36-28(40)22-5-6-23(26(18-22)30(31,32)33)20-38-16-14-37(2)15-17-38/h3-7,10-11,18-19,25H,8-9,12-17,20H2,1-2H3,(H,36,40)
InChIKeyOERKSZVOTHPYEF-UHFFFAOYSA-N
XLogP4.85
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 134130252) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OERKSZVOTHPYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-21-4-7-24(19-27(21)41-25-8-12-39(13-9-25)29-34-10-3-11-35-29)36-28(40)22-5-6-23(26(18-22)30(31,32)33)20-38-16-14-37(2)15-17-38/h3-7,10-11,18-19,25H,8-9,12-17,20H2,1-2H3,(H,36,40).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134130252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).