2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

C32H40ClFN4O2 — CID 67323807

IUPAC2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1
InChIInChI=1S/C32H40ClFN4O2/c1-4-36(16-6-7-27-28(33)8-5-9-29(27)34)21-24-10-12-25(13-11-24)22-37-17-19-38(20-18-37)31-30(32(39)40)26(23(2)3)14-15-35-31/h5,8-15,23H,4,6-7,16-22H2,1-3H3,(H,39,40)
InChIKeyRFFLPSHGNVJART-UHFFFAOYSA-N
MW567.15 g/mol
LogP6.47
Rot. Bonds12

About 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid

2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 67323807) has the molecular formula C32H40ClFN4O2 and a molecular weight of 567.15 g/mol. Its IUPAC name is 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
PubChem CID67323807
Molecular FormulaC32H40ClFN4O2
Molecular Weight567.15 g/mol
Exact Mass566.28
IUPAC Name2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid
SMILESCCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1
InChIInChI=1S/C32H40ClFN4O2/c1-4-36(16-6-7-27-28(33)8-5-9-29(27)34)21-24-10-12-25(13-11-24)22-37-17-19-38(20-18-37)31-30(32(39)40)26(23(2)3)14-15-35-31/h5,8-15,23H,4,6-7,16-22H2,1-3H3,(H,39,40)
InChIKeyRFFLPSHGNVJART-UHFFFAOYSA-N
XLogP6.47
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid (CID 67323807) is 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is CCN(CCCc1c(F)cccc1Cl)Cc1ccc(CN2CCN(c3nccc(C(C)C)c3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is RFFLPSHGNVJART-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClFN4O2/c1-4-36(16-6-7-27-28(33)8-5-9-29(27)34)21-24-10-12-25(13-11-24)22-37-17-19-38(20-18-37)31-30(32(39)40)26(23(2)3)14-15-35-31/h5,8-15,23H,4,6-7,16-22H2,1-3H3,(H,39,40).
What are the key properties of 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid?
2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 567.15 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[3-(2-chloro-6-fluorophenyl)propyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 67323807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).