N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide

C30H33F6N5O2 — CID 167098644

IUPACN-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide
SMILESNCCNC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C30H33F6N5O2/c31-29(32,33)28(43,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-40-15-16-41(19-22-9-12-38-13-10-22)26(20-40)17-27(42)39-14-11-37/h1-10,12-13,26,43H,11,14-20,37H2,(H,39,42)
InChIKeyCSXGPMXXNSKARM-UHFFFAOYSA-N
MW609.62 g/mol
LogP4.21
Rot. Bonds10

About N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide

N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide (PubChem CID 167098644) has the molecular formula C30H33F6N5O2 and a molecular weight of 609.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide
PubChem CID167098644
Molecular FormulaC30H33F6N5O2
Molecular Weight609.62 g/mol
Exact Mass609.25
IUPAC NameN-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide
SMILESNCCNC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C30H33F6N5O2/c31-29(32,33)28(43,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-40-15-16-41(19-22-9-12-38-13-10-22)26(20-40)17-27(42)39-14-11-37/h1-10,12-13,26,43H,11,14-20,37H2,(H,39,42)
InChIKeyCSXGPMXXNSKARM-UHFFFAOYSA-N
XLogP4.21
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide (CID 167098644) is N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide is NCCNC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide?
The InChIKey is CSXGPMXXNSKARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N5O2/c31-29(32,33)28(43,30(34,35)36)25-7-5-24(6-8-25)23-3-1-21(2-4-23)18-40-15-16-41(19-22-9-12-38-13-10-22)26(20-40)17-27(42)39-14-11-37/h1-10,12-13,26,43H,11,14-20,37H2,(H,39,42).
What are the key properties of N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide?
N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide has a molecular weight of 609.62 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 167098644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).