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

C23H35F3N4O2 — CID 137371371

IUPACN-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIInChI=1S/C23H35F3N4O2/c1-3-5-11-28-12-14-29(15-13-28)22(9-16-32-17-10-22)18-30(21(31)4-2)20-8-6-7-19(27-20)23(24,25)26/h6-8H,3-5,9-18H2,1-2H3
InChIKeyQQCQSVTXVRDJPO-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.81
Rot. Bonds8

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

N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 137371371) has the molecular formula C23H35F3N4O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID137371371
Molecular FormulaC23H35F3N4O2
Molecular Weight456.55 g/mol
Exact Mass456.27
IUPAC NameN-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIInChI=1S/C23H35F3N4O2/c1-3-5-11-28-12-14-29(15-13-28)22(9-16-32-17-10-22)18-30(21(31)4-2)20-8-6-7-19(27-20)23(24,25)26/h6-8H,3-5,9-18H2,1-2H3
InChIKeyQQCQSVTXVRDJPO-UHFFFAOYSA-N
XLogP3.81
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 137371371) is N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1.
What is the InChIKey of N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is QQCQSVTXVRDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O2/c1-3-5-11-28-12-14-29(15-13-28)22(9-16-32-17-10-22)18-30(21(31)4-2)20-8-6-7-19(27-20)23(24,25)26/h6-8H,3-5,9-18H2,1-2H3.
What are the key properties of N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 456.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 137371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).