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

C23H26F3N5O3S — CID 118112684

IUPACN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4nccn4C)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C23H26F3N5O3S/c1-29-8-7-27-22(29)31-11-9-30(10-12-31)15-18-5-6-20(35-18)21(32)28-14-16-3-4-17(33-2)13-19(16)34-23(24,25)26/h3-8,13H,9-12,14-15H2,1-2H3,(H,28,32)
InChIKeyPVWDECHAVKXNTD-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.64
Rot. Bonds8

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

N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112684) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112684
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4nccn4C)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C23H26F3N5O3S/c1-29-8-7-27-22(29)31-11-9-30(10-12-31)15-18-5-6-20(35-18)21(32)28-14-16-3-4-17(33-2)13-19(16)34-23(24,25)26/h3-8,13H,9-12,14-15H2,1-2H3,(H,28,32)
InChIKeyPVWDECHAVKXNTD-UHFFFAOYSA-N
XLogP3.64
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112684) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(c4nccn4C)CC3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is PVWDECHAVKXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-29-8-7-27-22(29)31-11-9-30(10-12-31)15-18-5-6-20(35-18)21(32)28-14-16-3-4-17(33-2)13-19(16)34-23(24,25)26/h3-8,13H,9-12,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).