1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one

C23H27F3N6O2 — CID 90646773

IUPAC1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(N3CCCCC3=O)CC2)n1
InChIInChI=1S/C23H27F3N6O2/c1-16-27-29-32(28-16)15-18-14-19(23(24,25)26)7-5-17(18)6-8-21(33)30-12-9-20(10-13-30)31-11-3-2-4-22(31)34/h5-8,14,20H,2-4,9-13,15H2,1H3/b8-6+
InChIKeyKVGUJRFDLZUTCF-SOFGYWHQSA-N
MW476.50 g/mol
LogP3.07
Rot. Bonds5

About 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one

1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one (PubChem CID 90646773) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one
PubChem CID90646773
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(N3CCCCC3=O)CC2)n1
InChIInChI=1S/C23H27F3N6O2/c1-16-27-29-32(28-16)15-18-14-19(23(24,25)26)7-5-17(18)6-8-21(33)30-12-9-20(10-13-30)31-11-3-2-4-22(31)34/h5-8,14,20H,2-4,9-13,15H2,1H3/b8-6+
InChIKeyKVGUJRFDLZUTCF-SOFGYWHQSA-N
XLogP3.07
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one (CID 90646773) is 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(N3CCCCC3=O)CC2)n1.
What is the InChIKey of 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
The InChIKey is KVGUJRFDLZUTCF-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-16-27-29-32(28-16)15-18-14-19(23(24,25)26)7-5-17(18)6-8-21(33)30-12-9-20(10-13-30)31-11-3-2-4-22(31)34/h5-8,14,20H,2-4,9-13,15H2,1H3/b8-6+.
What are the key properties of 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one?
1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one has a molecular weight of 476.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 90646773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).