N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide

C39H33F6N5O4 — CID 87792493

IUPACN-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H27F3N4O3.C8H6F3NO/c32-31(33,34)25-10-6-23(7-11-25)29(39)36-26-12-15-28(35-20-26)41-27-13-8-24(9-14-27)30(40)38-18-16-37(17-19-38)21-22-4-2-1-3-5-22;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-15,20H,16-19,21H2,(H,36,39);1-4H,(H2,12,13)
InChIKeyHKAITEYNBAZPNB-UHFFFAOYSA-N
MW749.71 g/mol
LogP7.91
Rot. Bonds8

About N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide

N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide (PubChem CID 87792493) has the molecular formula C39H33F6N5O4 and a molecular weight of 749.71 g/mol. Its IUPAC name is N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
PubChem CID87792493
Molecular FormulaC39H33F6N5O4
Molecular Weight749.71 g/mol
Exact Mass749.24
IUPAC NameN-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H27F3N4O3.C8H6F3NO/c32-31(33,34)25-10-6-23(7-11-25)29(39)36-26-12-15-28(35-20-26)41-27-13-8-24(9-14-27)30(40)38-18-16-37(17-19-38)21-22-4-2-1-3-5-22;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-15,20H,16-19,21H2,(H,36,39);1-4H,(H2,12,13)
InChIKeyHKAITEYNBAZPNB-UHFFFAOYSA-N
XLogP7.91
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide (CID 87792493) is N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
The InChIKey is HKAITEYNBAZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3.C8H6F3NO/c32-31(33,34)25-10-6-23(7-11-25)29(39)36-26-12-15-28(35-20-26)41-27-13-8-24(9-14-27)30(40)38-18-16-37(17-19-38)21-22-4-2-1-3-5-22;9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-15,20H,16-19,21H2,(H,36,39);1-4H,(H2,12,13).
What are the key properties of N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide?
N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide has a molecular weight of 749.71 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-benzylpiperazine-1-carbonyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide;4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87792493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).