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

C35H34F3N5O4 — CID 11599912

IUPACN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C35H34F3N5O4/c1-41(32-14-10-28(21-39-32)40-34(45)26-6-8-27(9-7-26)35(36,37)38)29-11-2-24(3-12-29)5-15-33(44)43-18-16-42(17-19-43)22-25-4-13-30-31(20-25)47-23-46-30/h2-4,6-14,20-21H,5,15-19,22-23H2,1H3,(H,40,45)
InChIKeyIPTACSUNNGCWRD-UHFFFAOYSA-N
MW645.68 g/mol
LogP6.13
Rot. Bonds9

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

N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11599912) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11599912
Molecular FormulaC35H34F3N5O4
Molecular Weight645.68 g/mol
Exact Mass645.26
IUPAC NameN-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C35H34F3N5O4/c1-41(32-14-10-28(21-39-32)40-34(45)26-6-8-27(9-7-26)35(36,37)38)29-11-2-24(3-12-29)5-15-33(44)43-18-16-42(17-19-43)22-25-4-13-30-31(20-25)47-23-46-30/h2-4,6-14,20-21H,5,15-19,22-23H2,1H3,(H,40,45)
InChIKeyIPTACSUNNGCWRD-UHFFFAOYSA-N
XLogP6.13
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11599912) is N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CN(c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IPTACSUNNGCWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4/c1-41(32-14-10-28(21-39-32)40-34(45)26-6-8-27(9-7-26)35(36,37)38)29-11-2-24(3-12-29)5-15-33(44)43-18-16-42(17-19-43)22-25-4-13-30-31(20-25)47-23-46-30/h2-4,6-14,20-21H,5,15-19,22-23H2,1H3,(H,40,45).
What are the key properties of N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 645.68 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylanilino]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11599912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).