N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C39H41F3N6O4 — CID 11629067

IUPACN-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C39H41F3N6O4/c1-45(36-13-7-31(24-43-36)44-38(50)29-3-5-30(6-4-29)39(40,41)42)32-8-10-33(11-9-32)47-16-14-27(15-17-47)23-37(49)48-20-18-46(19-21-48)25-28-2-12-34-35(22-28)52-26-51-34/h2-13,22,24,27H,14-21,23,25-26H2,1H3,(H,44,50)
InChIKeyGLJOPHQCBPLVOZ-UHFFFAOYSA-N
MW714.79 g/mol
LogP6.80
Rot. Bonds9

About N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11629067) has the molecular formula C39H41F3N6O4 and a molecular weight of 714.79 g/mol. Its IUPAC name is N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11629067
Molecular FormulaC39H41F3N6O4
Molecular Weight714.79 g/mol
Exact Mass714.31
IUPAC NameN-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C39H41F3N6O4/c1-45(36-13-7-31(24-43-36)44-38(50)29-3-5-30(6-4-29)39(40,41)42)32-8-10-33(11-9-32)47-16-14-27(15-17-47)23-37(49)48-20-18-46(19-21-48)25-28-2-12-34-35(22-28)52-26-51-34/h2-13,22,24,27H,14-21,23,25-26H2,1H3,(H,44,50)
InChIKeyGLJOPHQCBPLVOZ-UHFFFAOYSA-N
XLogP6.80
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11629067) is N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CN(c1ccc(N2CCC(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GLJOPHQCBPLVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N6O4/c1-45(36-13-7-31(24-43-36)44-38(50)29-3-5-30(6-4-29)39(40,41)42)32-8-10-33(11-9-32)47-16-14-27(15-17-47)23-37(49)48-20-18-46(19-21-48)25-28-2-12-34-35(22-28)52-26-51-34/h2-13,22,24,27H,14-21,23,25-26H2,1H3,(H,44,50).
What are the key properties of N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 714.79 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11629067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).