2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate

C32H36F3N9O4 — CID 174166686

IUPAC2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCOC(=O)C(F)(F)F)c(OC)c2)CC1
InChIInChI=1S/C32H36F3N9O4/c1-46-25-17-21(19-7-11-42(12-8-19)30(36)37)3-5-23(25)27-40-41-28(44(27)15-16-48-29(45)32(33,34)35)24-6-4-22(18-26(24)47-2)20-9-13-43(14-10-20)31(38)39/h3-7,9,17-18H,8,10-16H2,1-2H3,(H3,36,37)(H3,38,39)
InChIKeyYRBONHBGHXRPRU-UHFFFAOYSA-N
MW667.69 g/mol
LogP3.70
Rot. Bonds9

About 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate

2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 174166686) has the molecular formula C32H36F3N9O4 and a molecular weight of 667.69 g/mol. Its IUPAC name is 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID174166686
Molecular FormulaC32H36F3N9O4
Molecular Weight667.69 g/mol
Exact Mass667.28
IUPAC Name2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCOC(=O)C(F)(F)F)c(OC)c2)CC1
InChIInChI=1S/C32H36F3N9O4/c1-46-25-17-21(19-7-11-42(12-8-19)30(36)37)3-5-23(25)27-40-41-28(44(27)15-16-48-29(45)32(33,34)35)24-6-4-22(18-26(24)47-2)20-9-13-43(14-10-20)31(38)39/h3-7,9,17-18H,8,10-16H2,1-2H3,(H3,36,37)(H3,38,39)
InChIKeyYRBONHBGHXRPRU-UHFFFAOYSA-N
XLogP3.70
TPSA181.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.69
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate (CID 174166686) is 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate is [H]/N=C(\N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(/C(N)=N/[H])CC5)cc4OC)n3CCOC(=O)C(F)(F)F)c(OC)c2)CC1.
What is the InChIKey of 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is YRBONHBGHXRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O4/c1-46-25-17-21(19-7-11-42(12-8-19)30(36)37)3-5-23(25)27-40-41-28(44(27)15-16-48-29(45)32(33,34)35)24-6-4-22(18-26(24)47-2)20-9-13-43(14-10-20)31(38)39/h3-7,9,17-18H,8,10-16H2,1-2H3,(H3,36,37)(H3,38,39).
What are the key properties of 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate?
2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 667.69 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-1,2,4-triazol-4-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174166686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).