[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid

C19H25F3N5O5P — CID 130364838

IUPAC[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCn1nnc(C(O)(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H25F3N5O5P/c1-2-27-24-16(23-25-27)18(29,9-12-33(30,31)32)17(28)26-10-7-14(8-11-26)13-3-5-15(6-4-13)19(20,21)22/h3-6,14,29H,2,7-12H2,1H3,(H2,30,31,32)
InChIKeyGEKYVWJOPRLHFG-UHFFFAOYSA-N
MW491.41 g/mol
LogP1.87
Rot. Bonds7

About [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid

[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (PubChem CID 130364838) has the molecular formula C19H25F3N5O5P and a molecular weight of 491.41 g/mol. Its IUPAC name is [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.

Molecular Properties

Compound Name[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
PubChem CID130364838
Molecular FormulaC19H25F3N5O5P
Molecular Weight491.41 g/mol
Exact Mass491.15
IUPAC Name[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
SMILESCCn1nnc(C(O)(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C19H25F3N5O5P/c1-2-27-24-16(23-25-27)18(29,9-12-33(30,31)32)17(28)26-10-7-14(8-11-26)13-3-5-15(6-4-13)19(20,21)22/h3-6,14,29H,2,7-12H2,1H3,(H2,30,31,32)
InChIKeyGEKYVWJOPRLHFG-UHFFFAOYSA-N
XLogP1.87
TPSA141.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
CID 130364784
[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid
CID 130364808
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
N-[(1R)-1-(1-methyltetrazol-5-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 124847088
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
CID 118879111
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
CID 22077176
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 124779499
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The IUPAC name of [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid (CID 130364838) is [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid.
What is the SMILES notation for [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The canonical SMILES for [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is CCn1nnc(C(O)(CCP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
The InChIKey is GEKYVWJOPRLHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N5O5P/c1-2-27-24-16(23-25-27)18(29,9-12-33(30,31)32)17(28)26-10-7-14(8-11-26)13-3-5-15(6-4-13)19(20,21)22/h3-6,14,29H,2,7-12H2,1H3,(H2,30,31,32).
What are the key properties of [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid?
[3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid has a molecular weight of 491.41 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyltetrazol-5-yl)-3-hydroxy-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid is sourced from PubChem (CID 130364838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).