N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

C21H25ClF3N5O — CID 118376186

IUPACN-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC(N)C(F)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClF3N5O/c1-11(2)10-28-21(30-20(31)13-5-8-15(23)16(24)9-13)29-19(27)17(25)18(26)12-3-6-14(22)7-4-12/h3-9,11,17-19H,10,26-27H2,1-2H3,(H2,28,29,30,31)
InChIKeyCUTZISWNWWCHKU-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.27
Rot. Bonds7

About N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118376186) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118376186
Molecular FormulaC21H25ClF3N5O
Molecular Weight455.91 g/mol
Exact Mass455.17
IUPAC NameN-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC(N)C(F)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClF3N5O/c1-11(2)10-28-21(30-20(31)13-5-8-15(23)16(24)9-13)29-19(27)17(25)18(26)12-3-6-14(22)7-4-12/h3-9,11,17-19H,10,26-27H2,1-2H3,(H2,28,29,30,31)
InChIKeyCUTZISWNWWCHKU-UHFFFAOYSA-N
XLogP3.27
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.27
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-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 118376186) is N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)NC(N)C(F)C(N)c1ccc(Cl)cc1.
What is the InChIKey of N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is CUTZISWNWWCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-11(2)10-28-21(30-20(31)13-5-8-15(23)16(24)9-13)29-19(27)17(25)18(26)12-3-6-14(22)7-4-12/h3-9,11,17-19H,10,26-27H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 455.91 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[1,3-diamino-3-(4-chlorophenyl)-2-fluoropropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118376186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).