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

C28H25F3N4O3 — CID 46212336

IUPACN-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H25F3N4O3/c29-28(30,31)25-24(38-27(34-25)20-9-5-2-6-10-20)26(37)33-21-11-12-22(32-17-21)35-15-13-19(14-16-35)23(36)18-7-3-1-4-8-18/h1-12,17,19,23,36H,13-16H2,(H,33,37)
InChIKeyQPNBQVSKPOLJDL-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.96
Rot. Bonds6

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

N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212336) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212336
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC NameN-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H25F3N4O3/c29-28(30,31)25-24(38-27(34-25)20-9-5-2-6-10-20)26(37)33-21-11-12-22(32-17-21)35-15-13-19(14-16-35)23(36)18-7-3-1-4-8-18/h1-12,17,19,23,36H,13-16H2,(H,33,37)
InChIKeyQPNBQVSKPOLJDL-UHFFFAOYSA-N
XLogP5.96
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212336) is N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-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-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCC(C(O)c3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is QPNBQVSKPOLJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c29-28(30,31)25-24(38-27(34-25)20-9-5-2-6-10-20)26(37)33-21-11-12-22(32-17-21)35-15-13-19(14-16-35)23(36)18-7-3-1-4-8-18/h1-12,17,19,23,36H,13-16H2,(H,33,37).
What are the key properties of N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).