4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

C28H30F3N3O2 — CID 42358678

IUPAC4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1
InChIInChI=1S/C28H30F3N3O2/c29-28(30,31)24-4-1-3-21(16-24)19-34-13-14-36-26-7-6-22(15-23(26)20-34)18-33-11-8-27(35,9-12-33)25-5-2-10-32-17-25/h1-7,10,15-17,35H,8-9,11-14,18-20H2
InChIKeyMQNZEQNNBNPFIM-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.98
Rot. Bonds5

About 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol

4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (PubChem CID 42358678) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
PubChem CID42358678
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1
InChIInChI=1S/C28H30F3N3O2/c29-28(30,31)24-4-1-3-21(16-24)19-34-13-14-36-26-7-6-22(15-23(26)20-34)18-33-11-8-27(35,9-12-33)25-5-2-10-32-17-25/h1-7,10,15-17,35H,8-9,11-14,18-20H2
InChIKeyMQNZEQNNBNPFIM-UHFFFAOYSA-N
XLogP4.98
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol (CID 42358678) is 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)CC1.
What is the InChIKey of 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
The InChIKey is MQNZEQNNBNPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c29-28(30,31)24-4-1-3-21(16-24)19-34-13-14-36-26-7-6-22(15-23(26)20-34)18-33-11-8-27(35,9-12-33)25-5-2-10-32-17-25/h1-7,10,15-17,35H,8-9,11-14,18-20H2.
What are the key properties of 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol?
4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol has a molecular weight of 497.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 42358678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).