N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide

C25H27FN4O2S — CID 55770242

IUPACN-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C25H27FN4O2S/c26-21-7-2-1-6-19(21)16-27-24(31)18-9-11-20(12-10-18)29-25(32)28-17-22(23-8-5-15-33-23)30-13-3-4-14-30/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,27,31)(H2,28,29,32)
InChIKeyDFIOTNMRYMQVTE-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.78
Rot. Bonds8

About N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide

N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide (PubChem CID 55770242) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide
PubChem CID55770242
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C25H27FN4O2S/c26-21-7-2-1-6-19(21)16-27-24(31)18-9-11-20(12-10-18)29-25(32)28-17-22(23-8-5-15-33-23)30-13-3-4-14-30/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,27,31)(H2,28,29,32)
InChIKeyDFIOTNMRYMQVTE-UHFFFAOYSA-N
XLogP4.78
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide (CID 55770242) is N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide is O=C(NCC(c1cccs1)N1CCCC1)Nc1ccc(C(=O)NCc2ccccc2F)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide?
The InChIKey is DFIOTNMRYMQVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c26-21-7-2-1-6-19(21)16-27-24(31)18-9-11-20(12-10-18)29-25(32)28-17-22(23-8-5-15-33-23)30-13-3-4-14-30/h1-2,5-12,15,22H,3-4,13-14,16-17H2,(H,27,31)(H2,28,29,32).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide?
N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide has a molecular weight of 466.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]benzamide is sourced from PubChem (CID 55770242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).