ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)

C29H35F6N5O8 — CID 22645222

IUPACethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCC(=O)OCC)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H33N5O4.2C2HF3O2/c1-2-33-23(31)6-5-18-3-4-20(24(26)27)17-22(18)34-16-13-29-25(32)19-9-14-30(15-10-19)21-7-11-28-12-8-21;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,1H3,(H3,26,27)(H,29,32);2*(H,6,7)
InChIKeyAIZCGRMKCCFSNL-UHFFFAOYSA-N
MW695.61 g/mol
LogP3.54
Rot. Bonds11

About ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)

ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22645222) has the molecular formula C29H35F6N5O8 and a molecular weight of 695.61 g/mol. Its IUPAC name is ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID22645222
Molecular FormulaC29H35F6N5O8
Molecular Weight695.61 g/mol
Exact Mass695.24
IUPAC Nameethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCC(=O)OCC)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H33N5O4.2C2HF3O2/c1-2-33-23(31)6-5-18-3-4-20(24(26)27)17-22(18)34-16-13-29-25(32)19-9-14-30(15-10-19)21-7-11-28-12-8-21;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,1H3,(H3,26,27)(H,29,32);2*(H,6,7)
InChIKeyAIZCGRMKCCFSNL-UHFFFAOYSA-N
XLogP3.54
TPSA205.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.61
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 22645222) is ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCC(=O)OCC)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AIZCGRMKCCFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4.2C2HF3O2/c1-2-33-23(31)6-5-18-3-4-20(24(26)27)17-22(18)34-16-13-29-25(32)19-9-14-30(15-10-19)21-7-11-28-12-8-21;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,1H3,(H3,26,27)(H,29,32);2*(H,6,7).
What are the key properties of ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid)?
ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 695.61 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22645222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).