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

C28H27F4N5O3 — CID 86291854

IUPAC3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCN(C2CC2)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C28H27F4N5O3/c29-22-4-2-1-3-21(22)23-9-6-19(16-33-23)34-27(39)18-5-10-25(40-28(30,31)32)24(15-18)35-26(38)17-36-11-13-37(14-12-36)20-7-8-20/h1-6,9-10,15-16,20H,7-8,11-14,17H2,(H,34,39)(H,35,38)
InChIKeyHCSYYUWBSJWLDC-UHFFFAOYSA-N
MW557.55 g/mol
LogP4.76
Rot. Bonds8

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

3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (PubChem CID 86291854) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
PubChem CID86291854
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(CN1CCN(C2CC2)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C28H27F4N5O3/c29-22-4-2-1-3-21(22)23-9-6-19(16-33-23)34-27(39)18-5-10-25(40-28(30,31)32)24(15-18)35-26(38)17-36-11-13-37(14-12-36)20-7-8-20/h1-6,9-10,15-16,20H,7-8,11-14,17H2,(H,34,39)(H,35,38)
InChIKeyHCSYYUWBSJWLDC-UHFFFAOYSA-N
XLogP4.76
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide (CID 86291854) is 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is O=C(CN1CCN(C2CC2)CC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is HCSYYUWBSJWLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c29-22-4-2-1-3-21(22)23-9-6-19(16-33-23)34-27(39)18-5-10-25(40-28(30,31)32)24(15-18)35-26(38)17-36-11-13-37(14-12-36)20-7-8-20/h1-6,9-10,15-16,20H,7-8,11-14,17H2,(H,34,39)(H,35,38).
What are the key properties of 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide?
3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 557.55 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-N-[6-(2-fluorophenyl)-3-pyridinyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86291854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).