5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide

C24H30Cl2FN5O2 — CID 70861210

IUPAC5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(O)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN5O2/c1-2-28-24(34)17-11-20(26)23(29-13-17)31-9-10-32(22(33)15-31)19-5-7-30(8-6-19)14-16-3-4-18(25)12-21(16)27/h3-4,11-13,19,22,33H,2,5-10,14-15H2,1H3,(H,28,34)
InChIKeyFIGYWFOXSYEBRK-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.38
Rot. Bonds6

About 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 70861210) has the molecular formula C24H30Cl2FN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide
PubChem CID70861210
Molecular FormulaC24H30Cl2FN5O2
Molecular Weight510.44 g/mol
Exact Mass509.18
IUPAC Name5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(O)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN5O2/c1-2-28-24(34)17-11-20(26)23(29-13-17)31-9-10-32(22(33)15-31)19-5-7-30(8-6-19)14-16-3-4-18(25)12-21(16)27/h3-4,11-13,19,22,33H,2,5-10,14-15H2,1H3,(H,28,34)
InChIKeyFIGYWFOXSYEBRK-UHFFFAOYSA-N
XLogP3.38
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide (CID 70861210) is 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(O)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The InChIKey is FIGYWFOXSYEBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2FN5O2/c1-2-28-24(34)17-11-20(26)23(29-13-17)31-9-10-32(22(33)15-31)19-5-7-30(8-6-19)14-16-3-4-18(25)12-21(16)27/h3-4,11-13,19,22,33H,2,5-10,14-15H2,1H3,(H,28,34).
What are the key properties of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-hydroxypiperazin-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 70861210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).