N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C27H35F3N4O3 — CID 137371326

IUPACN-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O3/c1-2-25(35)34(24-10-6-9-23(31-24)27(28,29)30)21-26(11-18-36-19-12-26)33-15-13-32(14-16-33)17-20-37-22-7-4-3-5-8-22/h3-10H,2,11-21H2,1H3
InChIKeyGQNSENQYHXKTOP-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.09
Rot. Bonds9

About N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 137371326) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID137371326
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC NameN-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O3/c1-2-25(35)34(24-10-6-9-23(31-24)27(28,29)30)21-26(11-18-36-19-12-26)33-15-13-32(14-16-33)17-20-37-22-7-4-3-5-8-22/h3-10H,2,11-21H2,1H3
InChIKeyGQNSENQYHXKTOP-UHFFFAOYSA-N
XLogP4.09
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 137371326) is N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(CCOc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is GQNSENQYHXKTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-2-25(35)34(24-10-6-9-23(31-24)27(28,29)30)21-26(11-18-36-19-12-26)33-15-13-32(14-16-33)17-20-37-22-7-4-3-5-8-22/h3-10H,2,11-21H2,1H3.
What are the key properties of N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 520.60 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-phenoxyethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 137371326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).