6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide

C24H25Cl2FN4O3 — CID 146457740

IUPAC6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide
SMILESO=C(NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H25Cl2FN4O3/c25-16-2-6-22-15(11-16)1-5-23(30-22)24(33)29-17-7-9-31(10-8-17)28-13-18(32)14-34-19-3-4-20(26)21(27)12-19/h1-6,11-12,17-18,28,32H,7-10,13-14H2,(H,29,33)
InChIKeyOUGGOEBGVQNEME-UHFFFAOYSA-N
MW507.39 g/mol
LogP3.82
Rot. Bonds8

About 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide

6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide (PubChem CID 146457740) has the molecular formula C24H25Cl2FN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide
PubChem CID146457740
Molecular FormulaC24H25Cl2FN4O3
Molecular Weight507.39 g/mol
Exact Mass506.13
IUPAC Name6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide
SMILESO=C(NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C24H25Cl2FN4O3/c25-16-2-6-22-15(11-16)1-5-23(30-22)24(33)29-17-7-9-31(10-8-17)28-13-18(32)14-34-19-3-4-20(26)21(27)12-19/h1-6,11-12,17-18,28,32H,7-10,13-14H2,(H,29,33)
InChIKeyOUGGOEBGVQNEME-UHFFFAOYSA-N
XLogP3.82
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide (CID 146457740) is 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide is O=C(NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide?
The InChIKey is OUGGOEBGVQNEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3/c25-16-2-6-22-15(11-16)1-5-23(30-22)24(33)29-17-7-9-31(10-8-17)28-13-18(32)14-34-19-3-4-20(26)21(27)12-19/h1-6,11-12,17-18,28,32H,7-10,13-14H2,(H,29,33).
What are the key properties of 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide?
6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide has a molecular weight of 507.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146457740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).