1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide

C29H33F3N6O3 — CID 178149208

IUPAC1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1OC(CN1CCN[C@H](C)C1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C29H33F3N6O3/c1-17-6-5-8-36-26(17)37-28(40)21-14-22(27(39)33-4)24(12-18(21)2)41-25(16-38-11-10-34-19(3)15-38)23-13-20(7-9-35-23)29(30,31)32/h5-9,12-14,19,25,34H,10-11,15-16H2,1-4H3,(H,33,39)(H,36,37,40)/t19-,25?/m1/s1
InChIKeyPXXKKEKLCXVDDP-OEPVSBQMSA-N
MW570.62 g/mol
LogP4.14
Rot. Bonds8

About 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide

1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide (PubChem CID 178149208) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
PubChem CID178149208
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC Name1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1OC(CN1CCN[C@H](C)C1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C29H33F3N6O3/c1-17-6-5-8-36-26(17)37-28(40)21-14-22(27(39)33-4)24(12-18(21)2)41-25(16-38-11-10-34-19(3)15-38)23-13-20(7-9-35-23)29(30,31)32/h5-9,12-14,19,25,34H,10-11,15-16H2,1-4H3,(H,33,39)(H,36,37,40)/t19-,25?/m1/s1
InChIKeyPXXKKEKLCXVDDP-OEPVSBQMSA-N
XLogP4.14
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide (CID 178149208) is 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)Nc2ncccc2C)c(C)cc1OC(CN1CCN[C@H](C)C1)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?
The InChIKey is PXXKKEKLCXVDDP-OEPVSBQMSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-17-6-5-8-36-26(17)37-28(40)21-14-22(27(39)33-4)24(12-18(21)2)41-25(16-38-11-10-34-19(3)15-38)23-13-20(7-9-35-23)29(30,31)32/h5-9,12-14,19,25,34H,10-11,15-16H2,1-4H3,(H,33,39)(H,36,37,40)/t19-,25?/m1/s1.
What are the key properties of 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?
1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide has a molecular weight of 570.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 178149208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).