5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one

C32H30ClF3N2O3 — CID 46846947

IUPAC5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CO)c(-c2ccc(-c3ccc(CN4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C32H30ClF3N2O3/c1-20-30(33)31(40)29(28(19-39)37-20)26-8-6-23(7-9-26)22-4-2-21(3-5-22)18-38-16-14-25(15-17-38)24-10-12-27(13-11-24)41-32(34,35)36/h2-13,25,39H,14-19H2,1H3,(H,37,40)
InChIKeyZLSSGVCIGHLOKG-UHFFFAOYSA-N
MW583.05 g/mol
LogP7.44
Rot. Bonds7

About 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one

5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one (PubChem CID 46846947) has the molecular formula C32H30ClF3N2O3 and a molecular weight of 583.05 g/mol. Its IUPAC name is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one
PubChem CID46846947
Molecular FormulaC32H30ClF3N2O3
Molecular Weight583.05 g/mol
Exact Mass582.19
IUPAC Name5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one
SMILESCc1[nH]c(CO)c(-c2ccc(-c3ccc(CN4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C32H30ClF3N2O3/c1-20-30(33)31(40)29(28(19-39)37-20)26-8-6-23(7-9-26)22-4-2-21(3-5-22)18-38-16-14-25(15-17-38)24-10-12-27(13-11-24)41-32(34,35)36/h2-13,25,39H,14-19H2,1H3,(H,37,40)
InChIKeyZLSSGVCIGHLOKG-UHFFFAOYSA-N
XLogP7.44
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161013775
[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
CID 68627108
sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
CID 46897715
3-chloro-2-[(dimethylamino)methyl]-6-methyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 56683755
3-chloro-2,6-dimethyl-5-[6-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1H-pyridin-4-one
CID 46847060
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
argon;5-chloro-2-(hydroxyiminomethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161152145
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
2-methoxy-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetic acid
CID 177337432
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
7-cyclopropyl-1-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163381763
3-chloro-2,6-dimethyl-5-[4-[5-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophen-2-yl]phenyl]-1H-pyridin-4-one
CID 46846442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The IUPAC name of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one (CID 46846947) is 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one is Cc1[nH]c(CO)c(-c2ccc(-c3ccc(CN4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
The InChIKey is ZLSSGVCIGHLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N2O3/c1-20-30(33)31(40)29(28(19-39)37-20)26-8-6-23(7-9-26)22-4-2-21(3-5-22)18-38-16-14-25(15-17-38)24-10-12-27(13-11-24)41-32(34,35)36/h2-13,25,39H,14-19H2,1H3,(H,37,40).
What are the key properties of 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one?
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one has a molecular weight of 583.05 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 46846947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).