N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C27H30F3N3OS — CID 44527073

IUPACN-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(CN2CCCC(CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1
InChIInChI=1S/C27H30F3N3OS/c1-32(2)23-10-8-19(9-11-23)17-33-14-4-5-20(18-33)16-31-26(34)25-13-12-24(35-25)21-6-3-7-22(15-21)27(28,29)30/h3,6-13,15,20H,4-5,14,16-18H2,1-2H3,(H,31,34)
InChIKeyBHCISHNPDMDPJO-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.14
Rot. Bonds7

About N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 44527073) has the molecular formula C27H30F3N3OS and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID44527073
Molecular FormulaC27H30F3N3OS
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(CN2CCCC(CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1
InChIInChI=1S/C27H30F3N3OS/c1-32(2)23-10-8-19(9-11-23)17-33-14-4-5-20(18-33)16-31-26(34)25-13-12-24(35-25)21-6-3-7-22(15-21)27(28,29)30/h3,6-13,15,20H,4-5,14,16-18H2,1-2H3,(H,31,34)
InChIKeyBHCISHNPDMDPJO-UHFFFAOYSA-N
XLogP6.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cycloheptylmethyl)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46083086
4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 44527369
N-[[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527280
N-[[(3R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-3-yl]methyl]-3-(trifluoromethyl)benzamide
CID 26334003
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
N-cyclohexyl-N-ethyl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 46082752
4-[[(3R)-3-ethylpiperidin-1-yl]methyl]-N,N-dimethylaniline
CID 145119279
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
N-[2-(cyclohexen-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 24720307
N-[[1-[(3-acetylphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 45228883
N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide
CID 18448004
N-[(2S)-6-methylheptan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 92760464

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 44527073) is N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C)c1ccc(CN2CCCC(CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1.
What is the InChIKey of N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is BHCISHNPDMDPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3OS/c1-32(2)23-10-8-19(9-11-23)17-33-14-4-5-20(18-33)16-31-26(34)25-13-12-24(35-25)21-6-3-7-22(15-21)27(28,29)30/h3,6-13,15,20H,4-5,14,16-18H2,1-2H3,(H,31,34).
What are the key properties of N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 44527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).