3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide

C25H34FN5O2 — CID 52986799

IUPAC3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNC(=O)N(C)CCCC2CC(c3cccc(F)c3)NN2)c1
InChIInChI=1S/C25H34FN5O2/c1-3-12-27-24(32)20-9-4-7-18(14-20)17-28-25(33)31(2)13-6-11-22-16-23(30-29-22)19-8-5-10-21(26)15-19/h4-5,7-10,14-15,22-23,29-30H,3,6,11-13,16-17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyVAQDPLZTYQIERT-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.49
Rot. Bonds10

About 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide

3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide (PubChem CID 52986799) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide
PubChem CID52986799
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNC(=O)N(C)CCCC2CC(c3cccc(F)c3)NN2)c1
InChIInChI=1S/C25H34FN5O2/c1-3-12-27-24(32)20-9-4-7-18(14-20)17-28-25(33)31(2)13-6-11-22-16-23(30-29-22)19-8-5-10-21(26)15-19/h4-5,7-10,14-15,22-23,29-30H,3,6,11-13,16-17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyVAQDPLZTYQIERT-UHFFFAOYSA-N
XLogP3.49
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea
CID 52989736
5-bromo-N-[2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 134063038
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
CID 119041393
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-N-methylpropanamide
CID 134063036
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]-N-propylbenzamide
CID 86996508
3-[2-(3-fluorophenyl)piperazine-1-carbonyl]-N-propylbenzamide;hydrochloride
CID 120735890
N-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 134008181
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide (CID 52986799) is 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CNC(=O)N(C)CCCC2CC(c3cccc(F)c3)NN2)c1.
What is the InChIKey of 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is VAQDPLZTYQIERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-3-12-27-24(32)20-9-4-7-18(14-20)17-28-25(33)31(2)13-6-11-22-16-23(30-29-22)19-8-5-10-21(26)15-19/h4-5,7-10,14-15,22-23,29-30H,3,6,11-13,16-17H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide?
3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 52986799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).