2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid

C15H27F3N5O3PS — CID 57007138

IUPAC2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(CP(=S)(NN1CCCCC1)NN1CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C15H27F3N5O3PS/c16-15(17,18)14(26)21(11-13(24)25)12-27(28,19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-12H2,(H,24,25)(H2,19,20,28)
InChIKeyXTNPAEQURQDKRV-UHFFFAOYSA-N
MW445.45 g/mol
LogP1.71
Rot. Bonds8

About 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 57007138) has the molecular formula C15H27F3N5O3PS and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID57007138
Molecular FormulaC15H27F3N5O3PS
Molecular Weight445.45 g/mol
Exact Mass445.15
IUPAC Name2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(CP(=S)(NN1CCCCC1)NN1CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C15H27F3N5O3PS/c16-15(17,18)14(26)21(11-13(24)25)12-27(28,19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-12H2,(H,24,25)(H2,19,20,28)
InChIKeyXTNPAEQURQDKRV-UHFFFAOYSA-N
XLogP1.71
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(propan-2-ylamino)phosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54568245
2-[carboxymethyl(piperidin-1-ylcarbamoyl)amino]acetic acid
CID 83019576
3-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325823
2-[azepane-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258890
2-[piperidin-1-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 83019737
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257938
N-bis(piperidin-1-ylamino)phosphinothioylpiperidin-1-amine
CID 134094637
2-[cyclopropylmethyl(piperidine-1-carbonyl)amino]acetic acid
CID 43655845
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
2-[[bis(cyclohexylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 54228333
2-[azocane-1-carbonyl(tert-butyl)amino]acetic acid
CID 79256503
3-[2-morpholin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325840

Frequently Asked Questions

What is the IUPAC name of 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 57007138) is 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)CN(CP(=S)(NN1CCCCC1)NN1CCCCC1)C(=O)C(F)(F)F.
What is the InChIKey of 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is XTNPAEQURQDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N5O3PS/c16-15(17,18)14(26)21(11-13(24)25)12-27(28,19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-12H2,(H,24,25)(H2,19,20,28).
What are the key properties of 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 445.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(piperidin-1-ylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 57007138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).