N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide

C27H27F4N5O3 — CID 86292056

IUPACN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C27H27F4N5O3/c1-17(36-13-11-35(2)12-14-36)25(37)34-23-15-18(7-10-24(23)39-27(29,30)31)26(38)33-19-8-9-22(32-16-19)20-5-3-4-6-21(20)28/h3-10,15-17H,11-14H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyMGZGHUHBXOZLPF-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.61
Rot. Bonds7

About N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide

N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 86292056) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
PubChem CID86292056
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC NameN-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C27H27F4N5O3/c1-17(36-13-11-35(2)12-14-36)25(37)34-23-15-18(7-10-24(23)39-27(29,30)31)26(38)33-19-8-9-22(32-16-19)20-5-3-4-6-21(20)28/h3-10,15-17H,11-14H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyMGZGHUHBXOZLPF-UHFFFAOYSA-N
XLogP4.61
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-fluoro-4-methoxy-N-(6,8,8-trimethyl-5,7-dihydro-1,6-naphthyridin-3-yl)benzamide
CID 23508145
N-((R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)picolinamide
CID 24875059

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide (CID 86292056) is N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide is CC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F)N1CCN(C)CC1.
What is the InChIKey of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The InChIKey is MGZGHUHBXOZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-17(36-13-11-35(2)12-14-36)25(37)34-23-15-18(7-10-24(23)39-27(29,30)31)26(38)33-19-8-9-22(32-16-19)20-5-3-4-6-21(20)28/h3-10,15-17H,11-14H2,1-2H3,(H,33,38)(H,34,37).
What are the key properties of N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 545.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluorophenyl)-3-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)propanoylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86292056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).