N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H40F3N5O3 — CID 134149069

IUPACN-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C30H40F3N5O3/c1-21-5-8-24(18-27(21)41-25-9-11-38(12-10-25)28(39)20-35(2)3)34-29(40)22-6-7-23(26(17-22)30(31,32)33)19-37-15-13-36(4)14-16-37/h5-8,17-18,25H,9-16,19-20H2,1-4H3,(H,34,40)
InChIKeyYVHSYJJIVJNTEH-UHFFFAOYSA-N
MW575.68 g/mol
LogP3.94
Rot. Bonds8

About N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134149069) has the molecular formula C30H40F3N5O3 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134149069
Molecular FormulaC30H40F3N5O3
Molecular Weight575.68 g/mol
Exact Mass575.31
IUPAC NameN-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C30H40F3N5O3/c1-21-5-8-24(18-27(21)41-25-9-11-38(12-10-25)28(39)20-35(2)3)34-29(40)22-6-7-23(26(17-22)30(31,32)33)19-37-15-13-36(4)14-16-37/h5-8,17-18,25H,9-16,19-20H2,1-4H3,(H,34,40)
InChIKeyYVHSYJJIVJNTEH-UHFFFAOYSA-N
XLogP3.94
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134149069) is N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YVHSYJJIVJNTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O3/c1-21-5-8-24(18-27(21)41-25-9-11-38(12-10-25)28(39)20-35(2)3)34-29(40)22-6-7-23(26(17-22)30(31,32)33)19-37-15-13-36(4)14-16-37/h5-8,17-18,25H,9-16,19-20H2,1-4H3,(H,34,40).
What are the key properties of N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 575.68 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).