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

C22H25ClF3N5O — CID 118376171

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

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

N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118376171) has the molecular formula C22H25ClF3N5O and a molecular weight of 467.92 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118376171
Molecular FormulaC22H25ClF3N5O
Molecular Weight467.92 g/mol
Exact Mass467.17
IUPAC NameN-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide
SMILESNC(CC(N)c1cc(F)cc(Cl)c1)N/C(=N/C1CCCC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H25ClF3N5O/c23-14-7-13(8-15(24)10-14)19(27)11-20(28)30-22(29-16-3-1-2-4-16)31-21(32)12-5-6-17(25)18(26)9-12/h5-10,16,19-20H,1-4,11,27-28H2,(H2,29,30,31,32)
InChIKeyDVIXMFXPEPTLHU-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 N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide (CID 118376171) is N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide is NC(CC(N)c1cc(F)cc(Cl)c1)N/C(=N/C1CCCC1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is DVIXMFXPEPTLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O/c23-14-7-13(8-15(24)10-14)19(27)11-20(28)30-22(29-16-3-1-2-4-16)31-21(32)12-5-6-17(25)18(26)9-12/h5-10,16,19-20H,1-4,11,27-28H2,(H2,29,30,31,32).
What are the key properties of N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide 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 N-[N'-cyclopentyl-N-[1,3-diamino-3-(3-chloro-5-fluorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).