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

C20H22F3N5O3 — CID 90646385

IUPACmethyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-13-24-26-28(25-13)12-16-11-17(20(21,22)23)5-3-14(16)4-6-18(29)27-9-7-15(8-10-27)19(30)31-2/h3-6,11,15H,7-10,12H2,1-2H3/b6-4+
InChIKeyLZQYUMOWRCENJO-GQCTYLIASA-N
MW437.42 g/mol
LogP2.47
Rot. Bonds5

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

methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 90646385) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID90646385
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Namemethyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C20H22F3N5O3/c1-13-24-26-28(25-13)12-16-11-17(20(21,22)23)5-3-14(16)4-6-18(29)27-9-7-15(8-10-27)19(30)31-2/h3-6,11,15H,7-10,12H2,1-2H3/b6-4+
InChIKeyLZQYUMOWRCENJO-GQCTYLIASA-N
XLogP2.47
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ATX inhibitor 7
CID 117822197
1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carbonitrile
CID 162653556
(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
(S,E)-N-Methyl-1-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl) phenyl)acryloyl)piperidine-2-carboxamide
CID 90645657
(E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)-1-(2-(trifluoromethyl)piperidin-1-yl)prop-2-en-1-one
CID 90645661
1-(4-(5-Methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)propan-1-one
CID 90646204
(E)-tert-Butyl-4-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl) phenyl)acryloyl)piperazine-1-carboxylate
CID 90646386
(E)-2-Methoxy-N-methyl-N-(1-(3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)acryloyl)piperidin-4-yl)acetamide
CID 90646576
(E)-1-(4-(5-Cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)prop-2-en-1-one
CID 90646578
(E)-1-(4-(5-Ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-3-(2-((5-methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)prop-2-en-1-one
CID 90646670
(E)-1'-(3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(trifluoromethyl)phenyl)acryloyl)-[1,4'-bipiperidin]-2-one
CID 90646773

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (CID 90646385) is methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1.
What is the InChIKey of methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is LZQYUMOWRCENJO-GQCTYLIASA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-13-24-26-28(25-13)12-16-11-17(20(21,22)23)5-3-14(16)4-6-18(29)27-9-7-15(8-10-27)19(30)31-2/h3-6,11,15H,7-10,12H2,1-2H3/b6-4+.
What are the key properties of methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 90646385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).