N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide

C23H23F3N4O — CID 123996665

IUPACN-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide
SMILES[H]/N=C(\N)c1cc(C(C)=C(/N=C/C=C)C(Cc2cc(F)cc(F)c2)NC(C)=O)ccc1F
InChIInChI=1S/C23H23F3N4O/c1-4-7-29-22(13(2)16-5-6-20(26)19(11-16)23(27)28)21(30-14(3)31)10-15-8-17(24)12-18(25)9-15/h4-9,11-12,21H,1,10H2,2-3H3,(H3,27,28)(H,30,31)/b22-13?,29-7+
InChIKeyUMNLSTGXCCVIMC-OEOBMKOXSA-N
MW428.46 g/mol
LogP4.12
Rot. Bonds8

About N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide

N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide (PubChem CID 123996665) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide
PubChem CID123996665
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide
SMILES[H]/N=C(\N)c1cc(C(C)=C(/N=C/C=C)C(Cc2cc(F)cc(F)c2)NC(C)=O)ccc1F
InChIInChI=1S/C23H23F3N4O/c1-4-7-29-22(13(2)16-5-6-20(26)19(11-16)23(27)28)21(30-14(3)31)10-15-8-17(24)12-18(25)9-15/h4-9,11-12,21H,1,10H2,2-3H3,(H3,27,28)(H,30,31)/b22-13?,29-7+
InChIKeyUMNLSTGXCCVIMC-OEOBMKOXSA-N
XLogP4.12
TPSA91.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide?
The IUPAC name of N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide (CID 123996665) is N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide.
What is the SMILES notation for N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide?
The canonical SMILES for N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide is [H]/N=C(\N)c1cc(C(C)=C(/N=C/C=C)C(Cc2cc(F)cc(F)c2)NC(C)=O)ccc1F.
What is the InChIKey of N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide?
The InChIKey is UMNLSTGXCCVIMC-OEOBMKOXSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-4-7-29-22(13(2)16-5-6-20(26)19(11-16)23(27)28)21(30-14(3)31)10-15-8-17(24)12-18(25)9-15/h4-9,11-12,21H,1,10H2,2-3H3,(H3,27,28)(H,30,31)/b22-13?,29-7+.
What are the key properties of N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide?
N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-carbamimidoyl-4-fluorophenyl)-1-(3,5-difluorophenyl)-3-(prop-2-enylideneamino)pent-3-en-2-yl]acetamide is sourced from PubChem (CID 123996665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).