N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide

C36H37Cl2F3N4O2S — CID 87354046

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide
SMILESO=C(N(CCCCOc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C36H37Cl2F3N4O2S/c37-31-12-7-25(21-32(31)38)22-43-17-14-29(15-18-43)45(34(46)36(39,40)41)16-3-4-20-47-30-10-8-27(9-11-30)33-24-48-35(42-33)44-19-13-26-5-1-2-6-28(26)23-44/h1-2,5-12,21,24,29H,3-4,13-20,22-23H2
InChIKeyMHULOIMYTUOJAT-UHFFFAOYSA-N
MW717.69 g/mol
LogP8.89
Rot. Bonds11

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide (PubChem CID 87354046) has the molecular formula C36H37Cl2F3N4O2S and a molecular weight of 717.69 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide
PubChem CID87354046
Molecular FormulaC36H37Cl2F3N4O2S
Molecular Weight717.69 g/mol
Exact Mass716.20
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide
SMILESO=C(N(CCCCOc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C36H37Cl2F3N4O2S/c37-31-12-7-25(21-32(31)38)22-43-17-14-29(15-18-43)45(34(46)36(39,40)41)16-3-4-20-47-30-10-8-27(9-11-30)33-24-48-35(42-33)44-19-13-26-5-1-2-6-28(26)23-44/h1-2,5-12,21,24,29H,3-4,13-20,22-23H2
InChIKeyMHULOIMYTUOJAT-UHFFFAOYSA-N
XLogP8.89
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-[4-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenoxy]butanamide
CID 21061304
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N-methyl-N-(2-phenylethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 67319155
4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 702908
4-[4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]butoxy]phenyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 67317999
2-(azepan-1-yl)-4-(4-methylphenyl)-1,3-thiazole;N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]heptanamide
CID 142182949
9-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]nonanoic acid
CID 171565171
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 75370235
3-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-pyridin-2-ylbenzamide
CID 139997639
tert-butyl (3S)-3-[[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 87354481
N-(1-benzylpiperidin-4-yl)-2,2,2-trifluoro-N-[3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propyl]acetamide
CID 87889635
methyl 4-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoate
CID 142887971
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 167948430

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide (CID 87354046) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide is O=C(N(CCCCOc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is MHULOIMYTUOJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2F3N4O2S/c37-31-12-7-25(21-32(31)38)22-43-17-14-29(15-18-43)45(34(46)36(39,40)41)16-3-4-20-47-30-10-8-27(9-11-30)33-24-48-35(42-33)44-19-13-26-5-1-2-6-28(26)23-44/h1-2,5-12,21,24,29H,3-4,13-20,22-23H2.
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 717.69 g/mol, XLogP of 8.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[4-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]phenoxy]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87354046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).