(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one

C23H22ClFN6O2 — CID 162664598

IUPAC(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C23H22ClFN6O2/c1-16-26-28-31(27-16)15-19-14-20(24)6-2-17(19)5-9-22(32)29-10-12-30(13-11-29)23(33)18-3-7-21(25)8-4-18/h2-9,14H,10-13,15H2,1H3/b9-5+
InChIKeyAVBFNSZQGFIAMU-WEVVVXLNSA-N
MW468.92 g/mol
LogP2.82
Rot. Bonds5

About (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 162664598) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID162664598
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C23H22ClFN6O2/c1-16-26-28-31(27-16)15-19-14-20(24)6-2-17(19)5-9-22(32)29-10-12-30(13-11-29)23(33)18-3-7-21(25)8-4-18/h2-9,14H,10-13,15H2,1H3/b9-5+
InChIKeyAVBFNSZQGFIAMU-WEVVVXLNSA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 123608927
1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645936
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(6-cyclopropyl-4,5-dihydropyridazin-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 123561764
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645760
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 123737882
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154065467
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 123561428
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(2-oxo-2-piperidin-1-ylethoxy)piperidin-1-yl]prop-2-en-1-one
CID 123483956
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 123825628
(E)-1-(4-chloropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 162662887
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 121434640

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 162664598) is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AVBFNSZQGFIAMU-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-16-26-28-31(27-16)15-19-14-20(24)6-2-17(19)5-9-22(32)29-10-12-30(13-11-29)23(33)18-3-7-21(25)8-4-18/h2-9,14H,10-13,15H2,1H3/b9-5+.
What are the key properties of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 468.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).