2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C29H41ClFN3O2 — CID 69104623

IUPAC2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCCC(C)NC(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C29H41ClFN3O2/c1-6-8-20(3)32-27(7-2)26-15-24(30)11-14-28(26)36-19-29(35)34-17-21(4)33(16-22(34)5)18-23-9-12-25(31)13-10-23/h9-15,20-22,27,32H,6-8,16-19H2,1-5H3/t20?,21-,22+,27?/m1/s1
InChIKeyIQGFQSSZHNEOFO-SIBQCDDFSA-N
MW518.12 g/mol
LogP6.21
Rot. Bonds11

About 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69104623) has the molecular formula C29H41ClFN3O2 and a molecular weight of 518.12 g/mol. Its IUPAC name is 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69104623
Molecular FormulaC29H41ClFN3O2
Molecular Weight518.12 g/mol
Exact Mass517.29
IUPAC Name2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCCCC(C)NC(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C29H41ClFN3O2/c1-6-8-20(3)32-27(7-2)26-15-24(30)11-14-28(26)36-19-29(35)34-17-21(4)33(16-22(34)5)18-23-9-12-25(31)13-10-23/h9-15,20-22,27,32H,6-8,16-19H2,1-5H3/t20?,21-,22+,27?/m1/s1
InChIKeyIQGFQSSZHNEOFO-SIBQCDDFSA-N
XLogP6.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]butyl]urea
CID 70289145
1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
CID 11466506
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54459913
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl-ethylphosphinic acid
CID 10028813
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
CID 54152989
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69104623) is 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CCCC(C)NC(CC)c1cc(Cl)ccc1OCC(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is IQGFQSSZHNEOFO-SIBQCDDFSA-N. The full InChI is InChI=1S/C29H41ClFN3O2/c1-6-8-20(3)32-27(7-2)26-15-24(30)11-14-28(26)36-19-29(35)34-17-21(4)33(16-22(34)5)18-23-9-12-25(31)13-10-23/h9-15,20-22,27,32H,6-8,16-19H2,1-5H3/t20?,21-,22+,27?/m1/s1.
What are the key properties of 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 518.12 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[1-(pentan-2-ylamino)propyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69104623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).