N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide

C32H44F3N3O3S — CID 90870489

IUPACN-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide
SMILESCC(C(=O)NCCC1CCC(Cc2ccccc2)(N(C)C)CC1)C1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H44F3N3O3S/c1-24(29-14-7-8-21-38(29)42(40,41)28-13-9-12-27(22-28)32(33,34)35)30(39)36-20-17-25-15-18-31(19-16-25,37(2)3)23-26-10-5-4-6-11-26/h4-6,9-13,22,24-25,29H,7-8,14-21,23H2,1-3H3,(H,36,39)
InChIKeySZZLFQCWTIYLDM-UHFFFAOYSA-N
MW607.78 g/mol
LogP6.12
Rot. Bonds10

About N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide

N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide (PubChem CID 90870489) has the molecular formula C32H44F3N3O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide
PubChem CID90870489
Molecular FormulaC32H44F3N3O3S
Molecular Weight607.78 g/mol
Exact Mass607.31
IUPAC NameN-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide
SMILESCC(C(=O)NCCC1CCC(Cc2ccccc2)(N(C)C)CC1)C1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H44F3N3O3S/c1-24(29-14-7-8-21-38(29)42(40,41)28-13-9-12-27(22-28)32(33,34)35)30(39)36-20-17-25-15-18-31(19-16-25,37(2)3)23-26-10-5-4-6-11-26/h4-6,9-13,22,24-25,29H,7-8,14-21,23H2,1-3H3,(H,36,39)
InChIKeySZZLFQCWTIYLDM-UHFFFAOYSA-N
XLogP6.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 68631758
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
N-(4-phenylbutan-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42909030
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 66756324
N-[(2S)-1-[4-(dimethylamino)anilino]-3-[4-(1-hydroxyethyl)phenyl]-1-oxopropan-2-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 70327367
N-[4-benzyl-4-(dimethylamino)cyclohexyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 66651118
1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 67902362
N-(2-anilino-2-oxoethyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46634672
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide?
The IUPAC name of N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide (CID 90870489) is N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide.
What is the SMILES notation for N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide?
The canonical SMILES for N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide is CC(C(=O)NCCC1CCC(Cc2ccccc2)(N(C)C)CC1)C1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide?
The InChIKey is SZZLFQCWTIYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N3O3S/c1-24(29-14-7-8-21-38(29)42(40,41)28-13-9-12-27(22-28)32(33,34)35)30(39)36-20-17-25-15-18-31(19-16-25,37(2)3)23-26-10-5-4-6-11-26/h4-6,9-13,22,24-25,29H,7-8,14-21,23H2,1-3H3,(H,36,39).
What are the key properties of N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide?
N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide has a molecular weight of 607.78 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide is sourced from PubChem (CID 90870489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).