4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide

C31H30F3N5O — CID 70992703

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C31H30F3N5O/c1-21-6-7-22(17-26(21)23-9-11-29(36-19-23)28-5-3-4-12-35-28)30(40)37-25-10-8-24(27(18-25)31(32,33)34)20-39-15-13-38(2)14-16-39/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,40)
InChIKeyVPKMZTCLLFJGNY-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.14
Rot. Bonds6

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide (PubChem CID 70992703) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide
PubChem CID70992703
Molecular FormulaC31H30F3N5O
Molecular Weight545.61 g/mol
Exact Mass545.24
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C31H30F3N5O/c1-21-6-7-22(17-26(21)23-9-11-29(36-19-23)28-5-3-4-12-35-28)30(40)37-25-10-8-24(27(18-25)31(32,33)34)20-39-15-13-38(2)14-16-39/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,40)
InChIKeyVPKMZTCLLFJGNY-UHFFFAOYSA-N
XLogP6.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide (CID 70992703) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide?
The InChIKey is VPKMZTCLLFJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-21-6-7-22(17-26(21)23-9-11-29(36-19-23)28-5-3-4-12-35-28)30(40)37-25-10-8-24(27(18-25)31(32,33)34)20-39-15-13-38(2)14-16-39/h3-12,17-19H,13-16,20H2,1-2H3,(H,37,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide has a molecular weight of 545.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-2-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 70992703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).