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

C23H35F3N4O3 — CID 126539485

IUPACN-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(C)(C)O)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H35F3N4O3/c1-4-20(31)30(19-7-5-6-18(27-19)23(24,25)26)17-22(8-14-33-15-9-22)29-12-10-28(11-13-29)16-21(2,3)32/h5-7,32H,4,8-17H2,1-3H3
InChIKeyAAFPGACSSOSLPD-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.78
Rot. Bonds7

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

N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126539485) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126539485
Molecular FormulaC23H35F3N4O3
Molecular Weight472.55 g/mol
Exact Mass472.27
IUPAC NameN-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CC(C)(C)O)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H35F3N4O3/c1-4-20(31)30(19-7-5-6-18(27-19)23(24,25)26)17-22(8-14-33-15-9-22)29-12-10-28(11-13-29)16-21(2,3)32/h5-7,32H,4,8-17H2,1-3H3
InChIKeyAAFPGACSSOSLPD-UHFFFAOYSA-N
XLogP2.78
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.78
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-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126539485) is N-[[4-[4-(2-hydroxy-2-methylpropyl)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-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(CC(C)(C)O)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is AAFPGACSSOSLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O3/c1-4-20(31)30(19-7-5-6-18(27-19)23(24,25)26)17-22(8-14-33-15-9-22)29-12-10-28(11-13-29)16-21(2,3)32/h5-7,32H,4,8-17H2,1-3H3.
What are the key properties of N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 472.55 g/mol, XLogP of 2.78, 7 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-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126539485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).