N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide

C22H21FN2OS — CID 11668034

IUPACN-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H21FN2OS/c23-19-9-3-16(4-10-19)14-25-12-11-20(15-25)24-22(26)18-7-5-17(6-8-18)21-2-1-13-27-21/h1-10,13,20H,11-12,14-15H2,(H,24,26)/t20-/m0/s1
InChIKeyMPSHNCDBMKEJJX-FQEVSTJZSA-N
MW380.49 g/mol
LogP4.56
Rot. Bonds5

About N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide

N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide (PubChem CID 11668034) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide
PubChem CID11668034
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC NameN-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C22H21FN2OS/c23-19-9-3-16(4-10-19)14-25-12-11-20(15-25)24-22(26)18-7-5-17(6-8-18)21-2-1-13-27-21/h1-10,13,20H,11-12,14-15H2,(H,24,26)/t20-/m0/s1
InChIKeyMPSHNCDBMKEJJX-FQEVSTJZSA-N
XLogP4.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide (CID 11668034) is N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide is O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide?
The InChIKey is MPSHNCDBMKEJJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2OS/c23-19-9-3-16(4-10-19)14-25-12-11-20(15-25)24-22(26)18-7-5-17(6-8-18)21-2-1-13-27-21/h1-10,13,20H,11-12,14-15H2,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide?
N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 380.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 11668034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).