3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one

C23H23ClFN5O — CID 123608927

IUPAC3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C23H23ClFN5O/c1-16-26-28-30(27-16)15-20-14-21(24)6-2-18(20)5-9-23(31)29-12-10-19(11-13-29)17-3-7-22(25)8-4-17/h2-9,14,19H,10-13,15H2,1H3
InChIKeyRRFJXXBNOWFKOF-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.24
Rot. Bonds5

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 123608927) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID123608927
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C23H23ClFN5O/c1-16-26-28-30(27-16)15-20-14-21(24)6-2-18(20)5-9-23(31)29-12-10-19(11-13-29)17-3-7-22(25)8-4-17/h2-9,14,19H,10-13,15H2,1H3
InChIKeyRRFJXXBNOWFKOF-UHFFFAOYSA-N
XLogP4.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
(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-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 123825628
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-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 123561428
(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
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
(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-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 162673614

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one (CID 123608927) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RRFJXXBNOWFKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-16-26-28-30(27-16)15-20-14-21(24)6-2-18(20)5-9-23(31)29-12-10-19(11-13-29)17-3-7-22(25)8-4-17/h2-9,14,19H,10-13,15H2,1H3.
What are the key properties of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 439.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123608927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).