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

C26H28F3N3OS — CID 44527369

IUPAC4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1
InChIInChI=1S/C26H28F3N3OS/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33)
InChIKeyMKLDTECGNKEAQR-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.75
Rot. Bonds7

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

4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 44527369) has the molecular formula C26H28F3N3OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID44527369
Molecular FormulaC26H28F3N3OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC Name4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1
InChIInChI=1S/C26H28F3N3OS/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33)
InChIKeyMKLDTECGNKEAQR-UHFFFAOYSA-N
XLogP5.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]methyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 44527073
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
4-(2-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527340
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(methylamino)benzamide
CID 95193324
N,1,5-trimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazole-3-carboxamide
CID 172892283
1-[(3-thiophen-2-ylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134797395

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (CID 44527369) is 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is CN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is MKLDTECGNKEAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33).
What are the key properties of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44527369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).