N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride

C27H37ClF3N3O3S — CID 18353029

IUPACN-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C27H36F3N3O3S.ClH/c1-4-14-32(19-21-12-15-33(16-13-21)37(3,35)36)20(2)17-22-6-5-7-25(18-22)31-26(34)23-8-10-24(11-9-23)27(28,29)30;/h5-11,18,20-21H,4,12-17,19H2,1-3H3,(H,31,34);1H
InChIKeyMIELVFVUXMCKRZ-UHFFFAOYSA-N
MW576.13 g/mol
LogP5.69
Rot. Bonds10

About N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride

N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 18353029) has the molecular formula C27H37ClF3N3O3S and a molecular weight of 576.13 g/mol. Its IUPAC name is N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
PubChem CID18353029
Molecular FormulaC27H37ClF3N3O3S
Molecular Weight576.13 g/mol
Exact Mass575.22
IUPAC NameN-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride
SMILESCCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C27H36F3N3O3S.ClH/c1-4-14-32(19-21-12-15-33(16-13-21)37(3,35)36)20(2)17-22-6-5-7-25(18-22)31-26(34)23-8-10-24(11-9-23)27(28,29)30;/h5-11,18,20-21H,4,12-17,19H2,1-3H3,(H,31,34);1H
InChIKeyMIELVFVUXMCKRZ-UHFFFAOYSA-N
XLogP5.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[2-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 18353108
4-tert-butyl-N-[3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide
CID 18352922
ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 18352903
N-tert-butyl-4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 18353226
4-tert-butyl-N-[3-[2-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 18353056
4-ethyl-N-[3-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]benzamide;hydrochloride
CID 18353184
N-[3-[2-[ethyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]propyl]phenyl]furan-2-carboxamide
CID 18352993
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
4-methoxy-N-[3-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-pentylamino]propyl]phenyl]benzamide
CID 18352959
N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide;hydrochloride
CID 18353138
N-[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 18353139
1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride (CID 18353029) is N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride is CCCN(CC1CCN(S(C)(=O)=O)CC1)C(C)Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1.Cl.
What is the InChIKey of N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is MIELVFVUXMCKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3S.ClH/c1-4-14-32(19-21-12-15-33(16-13-21)37(3,35)36)20(2)17-22-6-5-7-25(18-22)31-26(34)23-8-10-24(11-9-23)27(28,29)30;/h5-11,18,20-21H,4,12-17,19H2,1-3H3,(H,31,34);1H.
What are the key properties of N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride?
N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 576.13 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-methylsulfonylpiperidin-4-yl)methyl-propylamino]propyl]phenyl]-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 18353029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).