5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C28H28F3N3O2S — CID 118112582

IUPAC5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C28H28F3N3O2S/c29-28(30,31)24-9-5-4-8-20(24)17-32-26(35)25-11-10-21(37-25)18-33-12-14-34(15-13-33)27(36)23-16-22(23)19-6-2-1-3-7-19/h1-11,22-23H,12-18H2,(H,32,35)/t22-,23+/m0/s1
InChIKeyUVDIYCLUKUBVSS-XZOQPEGZSA-N
MW527.61 g/mol
LogP5.14
Rot. Bonds7

About 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112582) has the molecular formula C28H28F3N3O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112582
Molecular FormulaC28H28F3N3O2S
Molecular Weight527.61 g/mol
Exact Mass527.19
IUPAC Name5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C28H28F3N3O2S/c29-28(30,31)24-9-5-4-8-20(24)17-32-26(35)25-11-10-21(37-25)18-33-12-14-34(15-13-33)27(36)23-16-22(23)19-6-2-1-3-7-19/h1-11,22-23H,12-18H2,(H,32,35)/t22-,23+/m0/s1
InChIKeyUVDIYCLUKUBVSS-XZOQPEGZSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-phenylthiophene-2-carboxamide
CID 10291446
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
5-Phenyl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 9922799
4-Biphenyl-4-yl-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10091931
4-(4-Cyclohexyl-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10408590
N-(2-Oxo-2-aminoethyl)-3-[2-[3-(trifluoromethyl)benzyl]benzo[b]thiophene-7-yl]benzamide
CID 59193981
(3R)-3-amino-1-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70697124
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 122188498
US9776991, Example 3
CID 118112541
US9776991, Example 36
CID 118112542
US9776991, Example 18
CID 118112561
US9776991, Example 31
CID 118112815

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112582) is 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1.
What is the InChIKey of 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is UVDIYCLUKUBVSS-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H28F3N3O2S/c29-28(30,31)24-9-5-4-8-20(24)17-32-26(35)25-11-10-21(37-25)18-33-12-14-34(15-13-33)27(36)23-16-22(23)19-6-2-1-3-7-19/h1-11,22-23H,12-18H2,(H,32,35)/t22-,23+/m0/s1.
What are the key properties of 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).