4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

C27H28ClF2N3O3 — CID 46092497

IUPAC4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClF2N3O3/c1-35-25-8-3-2-7-24(25)31-27(34)33-15-13-32(14-16-33)17-26(19-9-11-20(28)12-10-19)36-18-21-22(29)5-4-6-23(21)30/h2-12,26H,13-18H2,1H3,(H,31,34)
InChIKeyWUUCQEYWZQNGIG-UHFFFAOYSA-N
MW515.99 g/mol
LogP5.73
Rot. Bonds8

About 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 46092497) has the molecular formula C27H28ClF2N3O3 and a molecular weight of 515.99 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID46092497
Molecular FormulaC27H28ClF2N3O3
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Name4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClF2N3O3/c1-35-25-8-3-2-7-24(25)31-27(34)33-15-13-32(14-16-33)17-26(19-9-11-20(28)12-10-19)36-18-21-22(29)5-4-6-23(21)30/h2-12,26H,13-18H2,1H3,(H,31,34)
InChIKeyWUUCQEYWZQNGIG-UHFFFAOYSA-N
XLogP5.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bx 471
CID 5311124
BX-471 free base
CID 512282
1-(2-(2-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)-3-(2-aminoethyl)urea
CID 12112109
3-(4-Chloro-phenyl)-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide; oxalic acid
CID 11102013
N-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653638
N-Benzyl-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16017969
N-Benzyl-6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018003
6-chloro-2-ethyl-N-(4-methylbenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018021
6-chloro-2-ethyl-N-(4-fluorobenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018025
N-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6467078
1-Piperazinecarboxamide, 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-phenyl-
CID 11704494
1-(3-Fluorobenzyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 46092497) is 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is WUUCQEYWZQNGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O3/c1-35-25-8-3-2-7-24(25)31-27(34)33-15-13-32(14-16-33)17-26(19-9-11-20(28)12-10-19)36-18-21-22(29)5-4-6-23(21)30/h2-12,26H,13-18H2,1H3,(H,31,34).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46092497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).