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

C28H32F3N5O3 — CID 46209012

IUPACN-[6-[4-[hydroxy(phenyl)methyl]piperidin-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(N4CCC(C(O)c5ccccc5)CC4)nc3)o2)C1
InChIInChI=1S/C28H32F3N5O3/c1-18-6-5-13-36(17-18)27-34-25(28(29,30)31)24(39-27)26(38)33-21-9-10-22(32-16-21)35-14-11-20(12-15-35)23(37)19-7-3-2-4-8-19/h2-4,7-10,16,18,20,23,37H,5-6,11-15,17H2,1H3,(H,33,38)
InChIKeyXNVNXCSZVHGPMW-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.53
Rot. Bonds6

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

N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46209012) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46209012
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC NameN-[6-[4-[hydroxy(phenyl)methyl]piperidin-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(N4CCC(C(O)c5ccccc5)CC4)nc3)o2)C1
InChIInChI=1S/C28H32F3N5O3/c1-18-6-5-13-36(17-18)27-34-25(28(29,30)31)24(39-27)26(38)33-21-9-10-22(32-16-21)35-14-11-20(12-15-35)23(37)19-7-3-2-4-8-19/h2-4,7-10,16,18,20,23,37H,5-6,11-15,17H2,1H3,(H,33,38)
InChIKeyXNVNXCSZVHGPMW-UHFFFAOYSA-N
XLogP5.53
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46209012) is N-[6-[4-[hydroxy(phenyl)methyl]piperidin-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-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[hydroxy(phenyl)methyl]piperidin-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(N4CCC(C(O)c5ccccc5)CC4)nc3)o2)C1.
What is the InChIKey of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is XNVNXCSZVHGPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-18-6-5-13-36(17-18)27-34-25(28(29,30)31)24(39-27)26(38)33-21-9-10-22(32-16-21)35-14-11-20(12-15-35)23(37)19-7-3-2-4-8-19/h2-4,7-10,16,18,20,23,37H,5-6,11-15,17H2,1H3,(H,33,38).
What are the key properties of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46209012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).