N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C31H31F3N4O2 — CID 57402226

IUPACN-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H31F3N4O2/c1-21(39)35-26-7-4-6-24(20-26)22-14-18-37(19-15-22)16-5-17-38-30(40)28-9-3-2-8-27(28)29(36-38)23-10-12-25(13-11-23)31(32,33)34/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,35,39)
InChIKeyLWZOLPCYBYTCPD-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.31
Rot. Bonds7

About N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 57402226) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID57402226
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC NameN-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C31H31F3N4O2/c1-21(39)35-26-7-4-6-24(20-26)22-14-18-37(19-15-22)16-5-17-38-30(40)28-9-3-2-8-27(28)29(36-38)23-10-12-25(13-11-23)31(32,33)34/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,35,39)
InChIKeyLWZOLPCYBYTCPD-UHFFFAOYSA-N
XLogP6.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 57402226) is N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is LWZOLPCYBYTCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-21(39)35-26-7-4-6-24(20-26)22-14-18-37(19-15-22)16-5-17-38-30(40)28-9-3-2-8-27(28)29(36-38)23-10-12-25(13-11-23)31(32,33)34/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,35,39).
What are the key properties of N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 548.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[1-oxo-4-[4-(trifluoromethyl)phenyl]phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57402226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).