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

C29H34F3N5O2 — CID 46209011

IUPAC2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(CCc5ccccc5)CC4)nc3)o2)C1
InChIInChI=1S/C29H34F3N5O2/c1-20-6-5-15-37(19-20)28-35-26(29(30,31)32)25(39-28)27(38)34-23-11-12-24(33-18-23)36-16-13-22(14-17-36)10-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,18,20,22H,5-6,9-10,13-17,19H2,1H3,(H,34,38)
InChIKeyXKZQIJBOGZFJNV-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.43
Rot. Bonds7

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

2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46209011) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46209011
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(CCc5ccccc5)CC4)nc3)o2)C1
InChIInChI=1S/C29H34F3N5O2/c1-20-6-5-15-37(19-20)28-35-26(29(30,31)32)25(39-28)27(38)34-23-11-12-24(33-18-23)36-16-13-22(14-17-36)10-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,18,20,22H,5-6,9-10,13-17,19H2,1H3,(H,34,38)
InChIKeyXKZQIJBOGZFJNV-UHFFFAOYSA-N
XLogP6.43
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46209011) is 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(CCc5ccccc5)CC4)nc3)o2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is XKZQIJBOGZFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-20-6-5-15-37(19-20)28-35-26(29(30,31)32)25(39-28)27(38)34-23-11-12-24(33-18-23)36-16-13-22(14-17-36)10-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,18,20,22H,5-6,9-10,13-17,19H2,1H3,(H,34,38).
What are the key properties of 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-N-[6-[4-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46209011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).