(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C34H34ClFN10O — CID 118007812

IUPAC(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESNC1CCN(C2CNC(c3ncc(-c4cccnc4)[nH]3)C(c3ccc(F)cc3)C2)[C@@H](C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C1
InChIInChI=1S/C34H34ClFN10O/c35-24-6-9-30(46-20-41-43-44-46)22(14-24)5-10-32(47)31-15-26(37)11-13-45(31)27-16-28(21-3-7-25(36)8-4-21)33(39-18-27)34-40-19-29(42-34)23-2-1-12-38-17-23/h1-10,12,14,17,19-20,26-28,31,33,39H,11,13,15-16,18,37H2,(H,40,42)/b10-5+/t26?,27?,28?,31-,33?/m1/s1
InChIKeyUNERFZGTFZLTEP-HHUBBMMGSA-N
MW653.17 g/mol
LogP4.50
Rot. Bonds8

About (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 118007812) has the molecular formula C34H34ClFN10O and a molecular weight of 653.17 g/mol. Its IUPAC name is (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID118007812
Molecular FormulaC34H34ClFN10O
Molecular Weight653.17 g/mol
Exact Mass652.26
IUPAC Name(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESNC1CCN(C2CNC(c3ncc(-c4cccnc4)[nH]3)C(c3ccc(F)cc3)C2)[C@@H](C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C1
InChIInChI=1S/C34H34ClFN10O/c35-24-6-9-30(46-20-41-43-44-46)22(14-24)5-10-32(47)31-15-26(37)11-13-45(31)27-16-28(21-3-7-25(36)8-4-21)33(39-18-27)34-40-19-29(42-34)23-2-1-12-38-17-23/h1-10,12,14,17,19-20,26-28,31,33,39H,11,13,15-16,18,37H2,(H,40,42)/b10-5+/t26?,27?,28?,31-,33?/m1/s1
InChIKeyUNERFZGTFZLTEP-HHUBBMMGSA-N
XLogP4.50
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.17
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 118007812) is (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is NC1CCN(C2CNC(c3ncc(-c4cccnc4)[nH]3)C(c3ccc(F)cc3)C2)[C@@H](C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C1.
What is the InChIKey of (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is UNERFZGTFZLTEP-HHUBBMMGSA-N. The full InChI is InChI=1S/C34H34ClFN10O/c35-24-6-9-30(46-20-41-43-44-46)22(14-24)5-10-32(47)31-15-26(37)11-13-45(31)27-16-28(21-3-7-25(36)8-4-21)33(39-18-27)34-40-19-29(42-34)23-2-1-12-38-17-23/h1-10,12,14,17,19-20,26-28,31,33,39H,11,13,15-16,18,37H2,(H,40,42)/b10-5+/t26?,27?,28?,31-,33?/m1/s1.
What are the key properties of (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 653.17 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118007812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).