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

C18H22F3N5O — CID 151152613

IUPAC3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCCCC2)n1
InChIInChI=1S/C18H22F3N5O/c1-13-22-24-26(23-13)12-15-11-16(18(19,20)21)7-5-14(15)6-8-17(27)25-9-3-2-4-10-25/h5,7,11H,2-4,6,8-10,12H2,1H3
InChIKeyMYNPWZOXRWLVGG-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.99
Rot. Bonds5

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

3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 151152613) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one
PubChem CID151152613
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCCCC2)n1
InChIInChI=1S/C18H22F3N5O/c1-13-22-24-26(23-13)12-15-11-16(18(19,20)21)7-5-14(15)6-8-17(27)25-9-3-2-4-10-25/h5,7,11H,2-4,6,8-10,12H2,1H3
InChIKeyMYNPWZOXRWLVGG-UHFFFAOYSA-N
XLogP2.99
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 135331020
3-fluoro-4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 135331076
3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide
CID 135331063
2-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-1-(5-sulfamoyl-1,3-thiazol-2-yl)ethanesulfinate
CID 156573063
(E)-1-(4-chloropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 162662887
1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
CID 159278665
(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 162673614
(E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 138632104
2-methoxy-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetamide
CID 90646576
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 154065471
(E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 144775309
3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 53033057

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one (CID 151152613) is 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCCCC2)n1.
What is the InChIKey of 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is MYNPWZOXRWLVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-13-22-24-26(23-13)12-15-11-16(18(19,20)21)7-5-14(15)6-8-17(27)25-9-3-2-4-10-25/h5,7,11H,2-4,6,8-10,12H2,1H3.
What are the key properties of 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one?
3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 381.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 151152613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).