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

C24H25F3N4O3S — CID 118112916

IUPACN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccccn4)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O3S/c1-33-18-6-5-17(20(14-18)34-24(25,26)27)15-29-23(32)21-8-7-19(35-21)16-30-10-12-31(13-11-30)22-4-2-3-9-28-22/h2-9,14H,10-13,15-16H2,1H3,(H,29,32)
InChIKeyPOCAKNWCPCZEIY-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.30
Rot. Bonds8

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

N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 118112916) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID118112916
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccccn4)CC3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O3S/c1-33-18-6-5-17(20(14-18)34-24(25,26)27)15-29-23(32)21-8-7-19(35-21)16-30-10-12-31(13-11-30)22-4-2-3-9-28-22/h2-9,14H,10-13,15-16H2,1H3,(H,29,32)
InChIKeyPOCAKNWCPCZEIY-UHFFFAOYSA-N
XLogP4.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 156018822
CID 156018822
CID 156022014
CID 156022014
CID 118112571
CID 118112571
CID 118112626
CID 118112626
CID 118112642
CID 118112642
CID 118112663
CID 118112663
CID 118112670
CID 118112670
CID 118112674
CID 118112674
CID 118112684
CID 118112684
CID 118112700
CID 118112700
CID 118112711
CID 118112711
CID 118112867
CID 118112867

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 118112916) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(c4ccccn4)CC3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is POCAKNWCPCZEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-33-18-6-5-17(20(14-18)34-24(25,26)27)15-29-23(32)21-8-7-19(35-21)16-30-10-12-31(13-11-30)22-4-2-3-9-28-22/h2-9,14H,10-13,15-16H2,1H3,(H,29,32).
What are the key properties of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).