2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one

C38H46F6N2O — CID 123248332

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one
SMILESCCCC1CCCN(c2cc(-c3ccccc3C)c(CCC(CC)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C38H46F6N2O/c1-6-11-26-13-10-18-46(19-17-26)34-23-33(32-14-9-8-12-25(32)3)28(24-45-34)16-15-27(7-2)35(47)36(4,5)29-20-30(37(39,40)41)22-31(21-29)38(42,43)44/h8-9,12,14,20-24,26-27H,6-7,10-11,13,15-19H2,1-5H3
InChIKeyRCCOJZWZEDXGPM-UHFFFAOYSA-N
MW660.79 g/mol
LogP11.01
Rot. Bonds11

About 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one

2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one (PubChem CID 123248332) has the molecular formula C38H46F6N2O and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one
PubChem CID123248332
Molecular FormulaC38H46F6N2O
Molecular Weight660.79 g/mol
Exact Mass660.35
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one
SMILESCCCC1CCCN(c2cc(-c3ccccc3C)c(CCC(CC)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C38H46F6N2O/c1-6-11-26-13-10-18-46(19-17-26)34-23-33(32-14-9-8-12-25(32)3)28(24-45-34)16-15-27(7-2)35(47)36(4,5)29-20-30(37(39,40)41)22-31(21-29)38(42,43)44/h8-9,12,14,20-24,26-27H,6-7,10-11,13,15-19H2,1-5H3
InChIKeyRCCOJZWZEDXGPM-UHFFFAOYSA-N
XLogP11.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 11621569
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
CID 142665125
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 91367279
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide;1-methylpiperazine
CID 164969559
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
CID 87305056
6-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 18403324
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 122512772
(2S)-2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]propanoic acid
CID 122512792
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
ethyl 2-[1-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
CID 122512776
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87303981

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one (CID 123248332) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one is CCCC1CCCN(c2cc(-c3ccccc3C)c(CCC(CC)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one?
The InChIKey is RCCOJZWZEDXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6N2O/c1-6-11-26-13-10-18-46(19-17-26)34-23-33(32-14-9-8-12-25(32)3)28(24-45-34)16-15-27(7-2)35(47)36(4,5)29-20-30(37(39,40)41)22-31(21-29)38(42,43)44/h8-9,12,14,20-24,26-27H,6-7,10-11,13,15-19H2,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one?
2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one has a molecular weight of 660.79 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-2-methyl-6-[4-(2-methylphenyl)-6-(4-propylazepan-1-yl)-3-pyridinyl]hexan-3-one is sourced from PubChem (CID 123248332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).