5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C24H28F3N3O4S — CID 118112528

IUPAC5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOCC1(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C24H28F3N3O4S/c1-33-16-23(8-9-23)22(32)30-12-10-29(11-13-30)15-18-6-7-20(35-18)21(31)28-14-17-4-2-3-5-19(17)34-24(25,26)27/h2-7H,8-16H2,1H3,(H,28,31)
InChIKeyKJOUYTOBSGJLQU-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.65
Rot. Bonds9

About 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112528) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112528
Molecular FormulaC24H28F3N3O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOCC1(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C24H28F3N3O4S/c1-33-16-23(8-9-23)22(32)30-12-10-29(11-13-30)15-18-6-7-20(35-18)21(31)28-14-17-4-2-3-5-19(17)34-24(25,26)27/h2-7H,8-16H2,1H3,(H,28,31)
InChIKeyKJOUYTOBSGJLQU-UHFFFAOYSA-N
XLogP3.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112528) is 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COCC1(C(=O)N2CCN(Cc3ccc(C(=O)NCc4ccccc4OC(F)(F)F)s3)CC2)CC1.
What is the InChIKey of 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is KJOUYTOBSGJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/c1-33-16-23(8-9-23)22(32)30-12-10-29(11-13-30)15-18-6-7-20(35-18)21(31)28-14-17-4-2-3-5-19(17)34-24(25,26)27/h2-7H,8-16H2,1H3,(H,28,31).
What are the key properties of 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(methoxymethyl)cyclopropanecarbonyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).