2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline

C27H34F2N3OPS — CID 143428377

IUPAC2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline
SMILESNc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)P)ccc12
InChIInChI=1S/C27H34F2N3OPS/c28-27(29,34)21-8-9-22-24(18-21)31-12-11-26(22)35-16-6-2-5-15-33-25-10-7-20(17-23(25)30)19-32-13-3-1-4-14-32/h7-12,17-18H,1-6,13-16,19,30,34H2
InChIKeyHOKBIOAVEDCZOP-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.07
Rot. Bonds11

About 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline

2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline (PubChem CID 143428377) has the molecular formula C27H34F2N3OPS and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline
PubChem CID143428377
Molecular FormulaC27H34F2N3OPS
Molecular Weight517.63 g/mol
Exact Mass517.21
IUPAC Name2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline
SMILESNc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)P)ccc12
InChIInChI=1S/C27H34F2N3OPS/c28-27(29,34)21-8-9-22-24(18-21)31-12-11-26(22)35-16-6-2-5-15-33-25-10-7-20(17-23(25)30)19-32-13-3-1-4-14-32/h7-12,17-18H,1-6,13-16,19,30,34H2
InChIKeyHOKBIOAVEDCZOP-UHFFFAOYSA-N
XLogP7.07
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline?
The IUPAC name of 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline (CID 143428377) is 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline is Nc1cc(CN2CCCCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)P)ccc12.
What is the InChIKey of 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline?
The InChIKey is HOKBIOAVEDCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N3OPS/c28-27(29,34)21-8-9-22-24(18-21)31-12-11-26(22)35-16-6-2-5-15-33-25-10-7-20(17-23(25)30)19-32-13-3-1-4-14-32/h7-12,17-18H,1-6,13-16,19,30,34H2.
What are the key properties of 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline?
2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline has a molecular weight of 517.63 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[difluoro(phosphanyl)methyl]quinolin-4-yl]sulfanylpentoxy]-5-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 143428377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).