N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C23H21F3N2OS — CID 134802942

IUPACN-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-18(6-8-20)22(29)27-21-9-11-28(14-21)13-16-1-3-17(4-2-16)19-10-12-30-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29)
InChIKeyVRLJQNGZLXUMJX-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.44
Rot. Bonds5

About N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 134802942) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID134802942
Molecular FormulaC23H21F3N2OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC NameN-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-18(6-8-20)22(29)27-21-9-11-28(14-21)13-16-1-3-17(4-2-16)19-10-12-30-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29)
InChIKeyVRLJQNGZLXUMJX-UHFFFAOYSA-N
XLogP5.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 134802942) is N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is O=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VRLJQNGZLXUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c24-23(25,26)20-7-5-18(6-8-20)22(29)27-21-9-11-28(14-21)13-16-1-3-17(4-2-16)19-10-12-30-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,27,29).
What are the key properties of N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 430.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 134802942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).