N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide

C25H31ClFN3O3 — CID 59111304

IUPACN-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H31ClFN3O3/c1-4-24(31)28-12-20-11-21(26)7-10-23(20)33-16-25(32)30-14-17(2)29(13-18(30)3)15-19-5-8-22(27)9-6-19/h5-11,17-18H,4,12-16H2,1-3H3,(H,28,31)/t17-,18+/m0/s1
InChIKeyAWFRPYFEVKFRKB-ZWKOTPCHSA-N
MW475.99 g/mol
LogP4.01
Rot. Bonds8

About N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide

N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide (PubChem CID 59111304) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
PubChem CID59111304
Molecular FormulaC25H31ClFN3O3
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC NameN-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C25H31ClFN3O3/c1-4-24(31)28-12-20-11-21(26)7-10-23(20)33-16-25(32)30-14-17(2)29(13-18(30)3)15-19-5-8-22(27)9-6-19/h5-11,17-18H,4,12-16H2,1-3H3,(H,28,31)/t17-,18+/m0/s1
InChIKeyAWFRPYFEVKFRKB-ZWKOTPCHSA-N
XLogP4.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide?
The IUPAC name of N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide (CID 59111304) is N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide?
The canonical SMILES for N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide is CCC(=O)NCc1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide?
The InChIKey is AWFRPYFEVKFRKB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H31ClFN3O3/c1-4-24(31)28-12-20-11-21(26)7-10-23(20)33-16-25(32)30-14-17(2)29(13-18(30)3)15-19-5-8-22(27)9-6-19/h5-11,17-18H,4,12-16H2,1-3H3,(H,28,31)/t17-,18+/m0/s1.
What are the key properties of N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide?
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide has a molecular weight of 475.99 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide is sourced from PubChem (CID 59111304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).