4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide

C22H25ClF3N5O — CID 118376220

IUPAC4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide
SMILESNC(CC(N)c1cc(F)cc(F)c1)N/C(=N/C1CCCC1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)31-22(29-16-3-1-2-4-16)30-20(28)11-19(27)13-7-14(24)10-15(25)8-13/h5-10,16,19-20H,1-4,11,27-28H2,(H2,29,30,31,32)
InChIKeyMOOCFNYWENKOBJ-UHFFFAOYSA-N
MW467.92 g/mol
LogP3.75
Rot. Bonds6

About 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 118376220) has the molecular formula C22H25ClF3N5O and a molecular weight of 467.92 g/mol. Its IUPAC name is 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide
PubChem CID118376220
Molecular FormulaC22H25ClF3N5O
Molecular Weight467.92 g/mol
Exact Mass467.17
IUPAC Name4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide
SMILESNC(CC(N)c1cc(F)cc(F)c1)N/C(=N/C1CCCC1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H25ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)31-22(29-16-3-1-2-4-16)30-20(28)11-19(27)13-7-14(24)10-15(25)8-13/h5-10,16,19-20H,1-4,11,27-28H2,(H2,29,30,31,32)
InChIKeyMOOCFNYWENKOBJ-UHFFFAOYSA-N
XLogP3.75
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide (CID 118376220) is 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide is NC(CC(N)c1cc(F)cc(F)c1)N/C(=N/C1CCCC1)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is MOOCFNYWENKOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O/c23-17-6-5-12(9-18(17)26)21(32)31-22(29-16-3-1-2-4-16)30-20(28)11-19(27)13-7-14(24)10-15(25)8-13/h5-10,16,19-20H,1-4,11,27-28H2,(H2,29,30,31,32).
What are the key properties of 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 467.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-cyclopentyl-N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 118376220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).