2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

C25H31F2N3O3 — CID 137402720

IUPAC2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-32-12-11-29-7-9-30(10-8-29)24(31)16-28-23-15-20(23)21-13-19(26)14-22(27)25(21)33-17-18-5-3-2-4-6-18/h2-6,13-14,20,23,28H,7-12,15-17H2,1H3
InChIKeyVJZGWPGLDBLBQW-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.78
Rot. Bonds10

About 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (PubChem CID 137402720) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
PubChem CID137402720
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-32-12-11-29-7-9-30(10-8-29)24(31)16-28-23-15-20(23)21-13-19(26)14-22(27)25(21)33-17-18-5-3-2-4-6-18/h2-6,13-14,20,23,28H,7-12,15-17H2,1H3
InChIKeyVJZGWPGLDBLBQW-UHFFFAOYSA-N
XLogP2.78
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (CID 137402720) is 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)CC1.
What is the InChIKey of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is VJZGWPGLDBLBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-32-12-11-29-7-9-30(10-8-29)24(31)16-28-23-15-20(23)21-13-19(26)14-22(27)25(21)33-17-18-5-3-2-4-6-18/h2-6,13-14,20,23,28H,7-12,15-17H2,1H3.
What are the key properties of 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 137402720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).