[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol

C21H19F6NO — CID 134821061

IUPAC[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol
SMILESOCC1CN(Cc2ccccc2)CC=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO/c22-20(23,24)17-8-15(9-18(10-17)21(25,26)27)19-6-7-28(12-16(19)13-29)11-14-4-2-1-3-5-14/h1-6,8-10,16,29H,7,11-13H2
InChIKeyWGAMGTHFSDOUSX-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.23
Rot. Bonds4

About [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol

[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol (PubChem CID 134821061) has the molecular formula C21H19F6NO and a molecular weight of 415.38 g/mol. Its IUPAC name is [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol.

Molecular Properties

Compound Name[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol
PubChem CID134821061
Molecular FormulaC21H19F6NO
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol
SMILESOCC1CN(Cc2ccccc2)CC=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6NO/c22-20(23,24)17-8-15(9-18(10-17)21(25,26)27)19-6-7-28(12-16(19)13-29)11-14-4-2-1-3-5-14/h1-6,8-10,16,29H,7,11-13H2
InChIKeyWGAMGTHFSDOUSX-UHFFFAOYSA-N
XLogP5.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol?
The IUPAC name of [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol (CID 134821061) is [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol.
What is the SMILES notation for [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol?
The canonical SMILES for [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol is OCC1CN(Cc2ccccc2)CC=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol?
The InChIKey is WGAMGTHFSDOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO/c22-20(23,24)17-8-15(9-18(10-17)21(25,26)27)19-6-7-28(12-16(19)13-29)11-14-4-2-1-3-5-14/h1-6,8-10,16,29H,7,11-13H2.
What are the key properties of [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol?
[1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol has a molecular weight of 415.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-yl]methanol is sourced from PubChem (CID 134821061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).