N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide

C31H44F3N5O3S — CID 66607192

IUPACN-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
SMILESCN(C)C1CCN(C2CCCC(N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C31H44F3N5O3S/c1-35(2)24-14-17-37(18-15-24)26-9-5-8-25(22-26)36(3)30(40)13-12-29-28-11-6-16-38(28)19-20-39(29)43(41,42)27-10-4-7-23(21-27)31(32,33)34/h4,6-7,10-11,16,21,24-26,29H,5,8-9,12-15,17-20,22H2,1-3H3
InChIKeyBUYFFLHZVRJVHW-UHFFFAOYSA-N
MW623.79 g/mol
LogP4.83
Rot. Bonds8

About N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide

N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide (PubChem CID 66607192) has the molecular formula C31H44F3N5O3S and a molecular weight of 623.79 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
PubChem CID66607192
Molecular FormulaC31H44F3N5O3S
Molecular Weight623.79 g/mol
Exact Mass623.31
IUPAC NameN-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
SMILESCN(C)C1CCN(C2CCCC(N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C31H44F3N5O3S/c1-35(2)24-14-17-37(18-15-24)26-9-5-8-25(22-26)36(3)30(40)13-12-29-28-11-6-16-38(28)19-20-39(29)43(41,42)27-10-4-7-23(21-27)31(32,33)34/h4,6-7,10-11,16,21,24-26,29H,5,8-9,12-15,17-20,22H2,1-3H3
InChIKeyBUYFFLHZVRJVHW-UHFFFAOYSA-N
XLogP4.83
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.79
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide with MolForge

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Related Compounds

N-methyl-N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide
CID 66607362
2-[[2-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-N-[(1S,3R)-3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methylacetamide
CID 66607462
4-[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]butanamide
CID 66606271
1-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 5043551
N-[6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
CID 67135077
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830431
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
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
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
N-[2-oxo-2-[(1R)-1-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 98307484

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The IUPAC name of N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide (CID 66607192) is N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The canonical SMILES for N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide is CN(C)C1CCN(C2CCCC(N(C)C(=O)CCC3c4cccn4CCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
The InChIKey is BUYFFLHZVRJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F3N5O3S/c1-35(2)24-14-17-37(18-15-24)26-9-5-8-25(22-26)36(3)30(40)13-12-29-28-11-6-16-38(28)19-20-39(29)43(41,42)27-10-4-7-23(21-27)31(32,33)34/h4,6-7,10-11,16,21,24-26,29H,5,8-9,12-15,17-20,22H2,1-3H3.
What are the key properties of N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide?
N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide has a molecular weight of 623.79 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]-N-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]propanamide is sourced from PubChem (CID 66607192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).