N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C29H33Cl2FN6O2 — CID 146241749

IUPACN-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H33Cl2FN6O2/c1-19(39)34-16-20-2-6-37(7-3-20)18-21-10-27(22-12-23(30)14-24(31)13-22)36-28(11-21)40-25-15-26(32)29(35-17-25)38-8-4-33-5-9-38/h10-15,17,20,33H,2-9,16,18H2,1H3,(H,34,39)
InChIKeyBJPNBJGIVYZSDT-UHFFFAOYSA-N
MW587.53 g/mol
LogP5.14
Rot. Bonds8

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241749) has the molecular formula C29H33Cl2FN6O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID146241749
Molecular FormulaC29H33Cl2FN6O2
Molecular Weight587.53 g/mol
Exact Mass586.20
IUPAC NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H33Cl2FN6O2/c1-19(39)34-16-20-2-6-37(7-3-20)18-21-10-27(22-12-23(30)14-24(31)13-22)36-28(11-21)40-25-15-26(32)29(35-17-25)38-8-4-33-5-9-38/h10-15,17,20,33H,2-9,16,18H2,1H3,(H,34,39)
InChIKeyBJPNBJGIVYZSDT-UHFFFAOYSA-N
XLogP5.14
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241749) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is BJPNBJGIVYZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN6O2/c1-19(39)34-16-20-2-6-37(7-3-20)18-21-10-27(22-12-23(30)14-24(31)13-22)36-28(11-21)40-25-15-26(32)29(35-17-25)38-8-4-33-5-9-38/h10-15,17,20,33H,2-9,16,18H2,1H3,(H,34,39).
What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 587.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).