N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C27H41F3N4O2 — CID 126508634

IUPACN-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)CN1CCN(C2(CNC(=O)CCc3cccc(C(F)(F)F)n3)CCOC3(CCCC3)C2)CC1
InChIInChI=1S/C27H41F3N4O2/c1-21(2)18-33-13-15-34(16-14-33)25(12-17-36-26(19-25)10-3-4-11-26)20-31-24(35)9-8-22-6-5-7-23(32-22)27(28,29)30/h5-7,21H,3-4,8-20H2,1-2H3,(H,31,35)
InChIKeySYLFTKMEUYPAMT-UHFFFAOYSA-N
MW510.65 g/mol
LogP4.28
Rot. Bonds8

About N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126508634) has the molecular formula C27H41F3N4O2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126508634
Molecular FormulaC27H41F3N4O2
Molecular Weight510.65 g/mol
Exact Mass510.32
IUPAC NameN-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)CN1CCN(C2(CNC(=O)CCc3cccc(C(F)(F)F)n3)CCOC3(CCCC3)C2)CC1
InChIInChI=1S/C27H41F3N4O2/c1-21(2)18-33-13-15-34(16-14-33)25(12-17-36-26(19-25)10-3-4-11-26)20-31-24(35)9-8-22-6-5-7-23(32-22)27(28,29)30/h5-7,21H,3-4,8-20H2,1-2H3,(H,31,35)
InChIKeySYLFTKMEUYPAMT-UHFFFAOYSA-N
XLogP4.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
CID 126507028
N-[[4-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 126539767
N-(6-cyano-2-pyridinyl)-2-methyl-3-[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]propanamide
CID 126507581
4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
CID 137371420
N-[1-(1-hydroxyethyl)cyclopropyl]-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 138024052
2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
1-[[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 166277022
6-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methylamino]pyridine-2-carbonitrile
CID 126539207
2-[4-(2-methylpropyl)piperazin-1-yl]-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 78899021
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55332413
N-(3-acetamidophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113104003

Frequently Asked Questions

What is the IUPAC name of N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126508634) is N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CC(C)CN1CCN(C2(CNC(=O)CCc3cccc(C(F)(F)F)n3)CCOC3(CCCC3)C2)CC1.
What is the InChIKey of N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is SYLFTKMEUYPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3N4O2/c1-21(2)18-33-13-15-34(16-14-33)25(12-17-36-26(19-25)10-3-4-11-26)20-31-24(35)9-8-22-6-5-7-23(32-22)27(28,29)30/h5-7,21H,3-4,8-20H2,1-2H3,(H,31,35).
What are the key properties of N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 510.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[4-(2-methylpropyl)piperazin-1-yl]-6-oxaspiro[4.5]decan-9-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126508634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).