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

C27H35F3N4O3 — CID 126539168

IUPACN-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O3/c1-2-25(36)34(24-10-6-9-23(31-24)27(28,29)30)20-26(11-17-37-18-12-26)33-15-13-32(14-16-33)19-22(35)21-7-4-3-5-8-21/h3-10,22,35H,2,11-20H2,1H3
InChIKeyQPXZCPJNRRAYJE-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.74
Rot. Bonds8

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

N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126539168) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126539168
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC NameN-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O3/c1-2-25(36)34(24-10-6-9-23(31-24)27(28,29)30)20-26(11-17-37-18-12-26)33-15-13-32(14-16-33)19-22(35)21-7-4-3-5-8-21/h3-10,22,35H,2,11-20H2,1H3
InChIKeyQPXZCPJNRRAYJE-UHFFFAOYSA-N
XLogP3.74
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126539168) is N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is QPXZCPJNRRAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-2-25(36)34(24-10-6-9-23(31-24)27(28,29)30)20-26(11-17-37-18-12-26)33-15-13-32(14-16-33)19-22(35)21-7-4-3-5-8-21/h3-10,22,35H,2,11-20H2,1H3.
What are the key properties of N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 520.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126539168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).