N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

C33H44F3N3O3S — CID 68631758

IUPACN-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESCN(CCC1CCC(c2ccccc2)(N2CCCC2)CC1)C(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H44F3N3O3S/c1-37(23-17-26-15-18-32(19-16-26,38-20-7-8-21-38)27-10-3-2-4-11-27)31(40)25-29-13-5-6-22-39(29)43(41,42)30-14-9-12-28(24-30)33(34,35)36/h2-4,9-12,14,24,26,29H,5-8,13,15-23,25H2,1H3
InChIKeyMQWDIAIPQBBBSC-UHFFFAOYSA-N
MW619.79 g/mol
LogP6.67
Rot. Bonds9

About N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 68631758) has the molecular formula C33H44F3N3O3S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
PubChem CID68631758
Molecular FormulaC33H44F3N3O3S
Molecular Weight619.79 g/mol
Exact Mass619.31
IUPAC NameN-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESCN(CCC1CCC(c2ccccc2)(N2CCCC2)CC1)C(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H44F3N3O3S/c1-37(23-17-26-15-18-32(19-16-26,38-20-7-8-21-38)27-10-3-2-4-11-27)31(40)25-29-13-5-6-22-39(29)43(41,42)30-14-9-12-28(24-30)33(34,35)36/h2-4,9-12,14,24,26,29H,5-8,13,15-23,25H2,1H3
InChIKeyMQWDIAIPQBBBSC-UHFFFAOYSA-N
XLogP6.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
N-[2-[4-benzyl-4-(dimethylamino)cyclohexyl]ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanamide
CID 90870489
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-methyl-N-[(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)methyl]acetamide
CID 68632976
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 66756324
1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 68644187
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
N-[6-(1-piperidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448531
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 68631758) is N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is CN(CCC1CCC(c2ccccc2)(N2CCCC2)CC1)C(=O)CC1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The InChIKey is MQWDIAIPQBBBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N3O3S/c1-37(23-17-26-15-18-32(19-16-26,38-20-7-8-21-38)27-10-3-2-4-11-27)31(40)25-29-13-5-6-22-39(29)43(41,42)30-14-9-12-28(24-30)33(34,35)36/h2-4,9-12,14,24,26,29H,5-8,13,15-23,25H2,1H3.
What are the key properties of N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 619.79 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 68631758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).