3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

C27H25F6N5O3 — CID 86293026

IUPAC3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCN(CC(F)F)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H25F6N5O3/c28-20-4-2-1-3-19(20)21-7-6-18(14-34-21)35-26(40)17-5-8-23(41-27(31,32)33)22(13-17)36-25(39)16-38-11-9-37(10-12-38)15-24(29)30/h1-8,13-14,24H,9-12,15-16H2,(H,35,40)(H,36,39)
InChIKeyXNEZKBMOWBLDCT-UHFFFAOYSA-N
MW581.52 g/mol
LogP4.86
Rot. Bonds9

About 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide

3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (PubChem CID 86293026) has the molecular formula C27H25F6N5O3 and a molecular weight of 581.52 g/mol. Its IUPAC name is 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
PubChem CID86293026
Molecular FormulaC27H25F6N5O3
Molecular Weight581.52 g/mol
Exact Mass581.19
IUPAC Name3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCN(CC(F)F)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H25F6N5O3/c28-20-4-2-1-3-19(20)21-7-6-18(14-34-21)35-26(40)17-5-8-23(41-27(31,32)33)22(13-17)36-25(39)16-38-11-9-37(10-12-38)15-24(29)30/h1-8,13-14,24H,9-12,15-16H2,(H,35,40)(H,36,39)
InChIKeyXNEZKBMOWBLDCT-UHFFFAOYSA-N
XLogP4.86
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-((Phenethylamino)methyl)phenoxy)picolinamide
CID 44434951
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427818
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 10895039
4-(6-(18F)fluoro-2-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105553
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
N-[5-(5-amino-2-pyridinyl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 156019009
N-[1-(2-Methoxy-phenylcarbamoyl)-2-pyridin-4-yl-vinyl]-benzamide
CID 5761053
4-phenoxy-N-3-pyridinylbenzamide
CID 837064
N-(5,6,7,8-Tetrahydro-6,8,8-trimethyl[1,6]naphthyridin-3-yl)-4-methoxy-3-trifluoromethylbenzamide
CID 9908559
4-methoxy-3-(4-methylpiperazin-1-yl)-N-(4-pyridin-4-ylphenyl)benzamide
CID 10250531
N-(8,8-dimethyl-6,7-dihydro-5H-1,6-naphthyridin-3-yl)-3-fluoro-4-methoxybenzamide
CID 23508143

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (CID 86293026) is 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is O=C(CN1CCN(CC(F)F)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XNEZKBMOWBLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O3/c28-20-4-2-1-3-19(20)21-7-6-18(14-34-21)35-26(40)17-5-8-23(41-27(31,32)33)22(13-17)36-25(39)16-38-11-9-37(10-12-38)15-24(29)30/h1-8,13-14,24H,9-12,15-16H2,(H,35,40)(H,36,39).
What are the key properties of 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 581.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86293026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).