[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid

C16H20F3N2O7P — CID 130364808

IUPAC[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N2O7P/c17-16(18,19)12-3-1-10(2-4-12)11-5-7-21(8-6-11)14(22)13(20-15(23)24)9-28-29(25,26)27/h1-4,11,13,20H,5-9H2,(H,23,24)(H2,25,26,27)
InChIKeyJLWNPCRONADEGY-UHFFFAOYSA-N
MW440.31 g/mol
LogP2.16
Rot. Bonds6

About [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid

[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid (PubChem CID 130364808) has the molecular formula C16H20F3N2O7P and a molecular weight of 440.31 g/mol. Its IUPAC name is [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid
PubChem CID130364808
Molecular FormulaC16H20F3N2O7P
Molecular Weight440.31 g/mol
Exact Mass440.10
IUPAC Name[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid
SMILESO=C(O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3N2O7P/c17-16(18,19)12-3-1-10(2-4-12)11-5-7-21(8-6-11)14(22)13(20-15(23)24)9-28-29(25,26)27/h1-4,11,13,20H,5-9H2,(H,23,24)(H2,25,26,27)
InChIKeyJLWNPCRONADEGY-UHFFFAOYSA-N
XLogP2.16
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
CID 118879111
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
[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
CID 130364844
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
[(2R)-1-oxo-1-piperidin-1-yl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]carbamic acid
CID 146224363
[(3S)-3-(4-ethyltriazol-1-yl)-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]phosphonic acid
CID 130364784
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 59764809
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199
(4,4-difluoropyrrolidin-2-yl)-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 120955413
N-[(1R)-1-(1-methyltetrazol-5-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 124847088

Frequently Asked Questions

What is the IUPAC name of [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid (CID 130364808) is [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid is O=C(O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid?
The InChIKey is JLWNPCRONADEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N2O7P/c17-16(18,19)12-3-1-10(2-4-12)11-5-7-21(8-6-11)14(22)13(20-15(23)24)9-28-29(25,26)27/h1-4,11,13,20H,5-9H2,(H,23,24)(H2,25,26,27).
What are the key properties of [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid?
[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid has a molecular weight of 440.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 130364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).