(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid

C34H33ClF2N6O4 — CID 170938601

IUPAC(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-25(42)18-43-29-15-22(6-9-33(44)45)14-28(37)34(29)40-31(43)19-41-12-10-26(11-13-41)47-32-5-3-4-24(39-32)20-46-30-8-7-23(35)16-27(30)36/h3-9,14-17,21,26H,2,10-13,18-20H2,1H3,(H,44,45)/b9-6+
InChIKeyKCCLTYFKZQPKQC-RMKNXTFCSA-N
MW663.13 g/mol
LogP6.35
Rot. Bonds12

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938601) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
PubChem CID170938601
Molecular FormulaC34H33ClF2N6O4
Molecular Weight663.13 g/mol
Exact Mass662.22
IUPAC Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-25(42)18-43-29-15-22(6-9-33(44)45)14-28(37)34(29)40-31(43)19-41-12-10-26(11-13-41)47-32-5-3-4-24(39-32)20-46-30-8-7-23(35)16-27(30)36/h3-9,14-17,21,26H,2,10-13,18-20H2,1H3,(H,44,45)/b9-6+
InChIKeyKCCLTYFKZQPKQC-RMKNXTFCSA-N
XLogP6.35
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid (CID 170938601) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is KCCLTYFKZQPKQC-RMKNXTFCSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-25(42)18-43-29-15-22(6-9-33(44)45)14-28(37)34(29)40-31(43)19-41-12-10-26(11-13-41)47-32-5-3-4-24(39-32)20-46-30-8-7-23(35)16-27(30)36/h3-9,14-17,21,26H,2,10-13,18-20H2,1H3,(H,44,45)/b9-6+.
What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 663.13 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).