4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide

C19H23F2N3OS — CID 126427672

IUPAC4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide
SMILESCC[C@H](NC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1
InChIInChI=1S/C19H23F2N3OS/c1-2-17(18-4-3-11-26-18)22-19(25)24-9-7-23(8-10-24)13-14-5-6-15(20)16(21)12-14/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySIYAGUMWMBIEEK-KRWDZBQOSA-N
MW379.48 g/mol
LogP4.00
Rot. Bonds5

About 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide

4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide (PubChem CID 126427672) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide
PubChem CID126427672
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide
SMILESCC[C@H](NC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1
InChIInChI=1S/C19H23F2N3OS/c1-2-17(18-4-3-11-26-18)22-19(25)24-9-7-23(8-10-24)13-14-5-6-15(20)16(21)12-14/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySIYAGUMWMBIEEK-KRWDZBQOSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide (CID 126427672) is 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide is CC[C@H](NC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide?
The InChIKey is SIYAGUMWMBIEEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-2-17(18-4-3-11-26-18)22-19(25)24-9-7-23(8-10-24)13-14-5-6-15(20)16(21)12-14/h3-6,11-12,17H,2,7-10,13H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide?
4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-N-[(1S)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide is sourced from PubChem (CID 126427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).