3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide

C46H47F3N6O3 — CID 70166781

IUPAC3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccccc2)c(C=CCN(CC=Cc2cc(/C(N)=N/[H])ccc2OCc2ccccc2)c2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C46H47F3N6O3/c47-46(48,49)40-29-38(17-20-43(40)58-39-21-23-54-24-22-39)55(25-7-13-34-27-36(44(50)51)15-18-41(34)56-30-32-9-3-1-4-10-32)26-8-14-35-28-37(45(52)53)16-19-42(35)57-31-33-11-5-2-6-12-33/h1-20,27-29,39,54H,21-26,30-31H2,(H3,50,51)(H3,52,53)
InChIKeyWZKVRCSIHJRKIY-UHFFFAOYSA-N
MW788.92 g/mol
LogP8.80
Rot. Bonds17

About 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide

3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide (PubChem CID 70166781) has the molecular formula C46H47F3N6O3 and a molecular weight of 788.92 g/mol. Its IUPAC name is 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide
PubChem CID70166781
Molecular FormulaC46H47F3N6O3
Molecular Weight788.92 g/mol
Exact Mass788.37
IUPAC Name3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccccc2)c(C=CCN(CC=Cc2cc(/C(N)=N/[H])ccc2OCc2ccccc2)c2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C46H47F3N6O3/c47-46(48,49)40-29-38(17-20-43(40)58-39-21-23-54-24-22-39)55(25-7-13-34-27-36(44(50)51)15-18-41(34)56-30-32-9-3-1-4-10-32)26-8-14-35-28-37(45(52)53)16-19-42(35)57-31-33-11-5-2-6-12-33/h1-20,27-29,39,54H,21-26,30-31H2,(H3,50,51)(H3,52,53)
InChIKeyWZKVRCSIHJRKIY-UHFFFAOYSA-N
XLogP8.80
TPSA142.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide?
The IUPAC name of 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide (CID 70166781) is 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide.
What is the SMILES notation for 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide?
The canonical SMILES for 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2ccccc2)c(C=CCN(CC=Cc2cc(/C(N)=N/[H])ccc2OCc2ccccc2)c2ccc(OC3CCNCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide?
The InChIKey is WZKVRCSIHJRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F3N6O3/c47-46(48,49)40-29-38(17-20-43(40)58-39-21-23-54-24-22-39)55(25-7-13-34-27-36(44(50)51)15-18-41(34)56-30-32-9-3-1-4-10-32)26-8-14-35-28-37(45(52)53)16-19-42(35)57-31-33-11-5-2-6-12-33/h1-20,27-29,39,54H,21-26,30-31H2,(H3,50,51)(H3,52,53).
What are the key properties of 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide?
3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide has a molecular weight of 788.92 g/mol, XLogP of 8.80, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[3-(5-carbamimidoyl-2-phenylmethoxyphenyl)prop-2-enyl]-4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]prop-1-enyl]-4-phenylmethoxybenzenecarboximidamide is sourced from PubChem (CID 70166781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).