4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C29H31F4NO2 — CID 163714618

IUPAC4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CCC(C2C=CC=CC2)CC1=O
InChIInChI=1S/C29H31F4NO2/c1-18(2)24-15-25(27(36-3)16-26(24)30)23-10-9-22(29(31,32)33)13-21(23)17-34-12-11-20(14-28(34)35)19-7-5-4-6-8-19/h4-7,9-10,13,15-16,18-20H,8,11-12,14,17H2,1-3H3
InChIKeyKMGOAHASONWIMY-UHFFFAOYSA-N
MW501.56 g/mol
LogP7.51
Rot. Bonds6

About 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one

4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 163714618) has the molecular formula C29H31F4NO2 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID163714618
Molecular FormulaC29H31F4NO2
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CCC(C2C=CC=CC2)CC1=O
InChIInChI=1S/C29H31F4NO2/c1-18(2)24-15-25(27(36-3)16-26(24)30)23-10-9-22(29(31,32)33)13-21(23)17-34-12-11-20(14-28(34)35)19-7-5-4-6-8-19/h4-7,9-10,13,15-16,18-20H,8,11-12,14,17H2,1-3H3
InChIKeyKMGOAHASONWIMY-UHFFFAOYSA-N
XLogP7.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121470
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
CID 87174097
(4S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 135159866
[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol
CID 59287355
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 11497211
(5S)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidin-2-one
CID 153074114
CID 88951056
CID 88951056
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-cyclopropyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methylidene-1,3-oxazolidin-2-one
CID 162552001
4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
CID 73061324
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287336
N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide
CID 162614557

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 163714618) is 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1CCC(C2C=CC=CC2)CC1=O.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is KMGOAHASONWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4NO2/c1-18(2)24-15-25(27(36-3)16-26(24)30)23-10-9-22(29(31,32)33)13-21(23)17-34-12-11-20(14-28(34)35)19-7-5-4-6-8-19/h4-7,9-10,13,15-16,18-20H,8,11-12,14,17H2,1-3H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 501.56 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 163714618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).