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

C27H36ClFN4O3 — CID 11466506

IUPAC1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)C(C)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C27H36ClFN4O3/c1-6-30-27(35)31(5)20(4)24-13-22(28)9-12-25(24)36-17-26(34)33-15-18(2)32(14-19(33)3)16-21-7-10-23(29)11-8-21/h7-13,18-20H,6,14-17H2,1-5H3,(H,30,35)/t18-,19+,20?/m0/s1
InChIKeyWRHWKZNUVBAHQT-ABZYKWASSA-N
MW519.06 g/mol
LogP4.70
Rot. Bonds8

About 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

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 (PubChem CID 11466506) has the molecular formula C27H36ClFN4O3 and a molecular weight of 519.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
PubChem CID11466506
Molecular FormulaC27H36ClFN4O3
Molecular Weight519.06 g/mol
Exact Mass518.25
IUPAC Name1-[1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)C(C)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C27H36ClFN4O3/c1-6-30-27(35)31(5)20(4)24-13-22(28)9-12-25(24)36-17-26(34)33-15-18(2)32(14-19(33)3)16-21-7-10-23(29)11-8-21/h7-13,18-20H,6,14-17H2,1-5H3,(H,30,35)/t18-,19+,20?/m0/s1
InChIKeyWRHWKZNUVBAHQT-ABZYKWASSA-N
XLogP4.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[4-chloro-2-(diethylamino)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54459913
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
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
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304
[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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N(C)C(C)c1cc(Cl)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is WRHWKZNUVBAHQT-ABZYKWASSA-N. The full InChI is InChI=1S/C27H36ClFN4O3/c1-6-30-27(35)31(5)20(4)24-13-22(28)9-12-25(24)36-17-26(34)33-15-18(2)32(14-19(33)3)16-21-7-10-23(29)11-8-21/h7-13,18-20H,6,14-17H2,1-5H3,(H,30,35)/t18-,19+,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.06 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11466506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).