(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide

C20H23F3N6O2 — CID 90645657

IUPAC(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1
InChIInChI=1S/C20H23F3N6O2/c1-13-25-27-29(26-13)12-15-11-16(20(21,22)23)8-6-14(15)7-9-18(30)28-10-4-3-5-17(28)19(31)24-2/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,24,31)/b9-7+/t17-/m0/s1
InChIKeyGVAVSXLWUINWQN-LKUPDRCFSA-N
MW436.44 g/mol
LogP2.19
Rot. Bonds5

About (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide

(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide (PubChem CID 90645657) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide
PubChem CID90645657
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1
InChIInChI=1S/C20H23F3N6O2/c1-13-25-27-29(26-13)12-15-11-16(20(21,22)23)8-6-14(15)7-9-18(30)28-10-4-3-5-17(28)19(31)24-2/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,24,31)/b9-7+/t17-/m0/s1
InChIKeyGVAVSXLWUINWQN-LKUPDRCFSA-N
XLogP2.19
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide (CID 90645657) is (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide is CNC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1Cn1nnc(C)n1.
What is the InChIKey of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide?
The InChIKey is GVAVSXLWUINWQN-LKUPDRCFSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-13-25-27-29(26-13)12-15-11-16(20(21,22)23)8-6-14(15)7-9-18(30)28-10-4-3-5-17(28)19(31)24-2/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,24,31)/b9-7+/t17-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide?
(2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxamide is sourced from PubChem (CID 90645657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).