N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H29F3N6O3 — CID 46209239

IUPACN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)C(=O)C4)nc3)o2)C1
InChIInChI=1S/C27H29F3N6O3/c1-18-6-5-11-36(15-18)26-33-24(27(28,29)30)23(39-26)25(38)32-20-9-10-21(31-14-20)34-12-13-35(22(37)17-34)16-19-7-3-2-4-8-19/h2-4,7-10,14,18H,5-6,11-13,15-17H2,1H3,(H,32,38)
InChIKeyRVCREJHQTLCCNP-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.43
Rot. Bonds6

About N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46209239) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46209239
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC NameN-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)C(=O)C4)nc3)o2)C1
InChIInChI=1S/C27H29F3N6O3/c1-18-6-5-11-36(15-18)26-33-24(27(28,29)30)23(39-26)25(38)32-20-9-10-21(31-14-20)34-12-13-35(22(37)17-34)16-19-7-3-2-4-8-19/h2-4,7-10,14,18H,5-6,11-13,15-17H2,1H3,(H,32,38)
InChIKeyRVCREJHQTLCCNP-UHFFFAOYSA-N
XLogP4.43
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46209239) is N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)C(=O)C4)nc3)o2)C1.
What is the InChIKey of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is RVCREJHQTLCCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-18-6-5-11-36(15-18)26-33-24(27(28,29)30)23(39-26)25(38)32-20-9-10-21(31-14-20)34-12-13-35(22(37)17-34)16-19-7-3-2-4-8-19/h2-4,7-10,14,18H,5-6,11-13,15-17H2,1H3,(H,32,38).
What are the key properties of N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-3-oxopiperazin-1-yl)-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46209239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).