N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C27H27F3N4O2 — CID 68736593

IUPACN-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)23-10-4-9-21(18-23)26(36)34-16-14-33(15-17-34)24-12-11-22(19-32-24)25(35)31-13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-12,18-19H,5,8,13-17H2,(H,31,35)
InChIKeyQQSSEFBJGOEBHU-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.43
Rot. Bonds7

About N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 68736593) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID68736593
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)23-10-4-9-21(18-23)26(36)34-16-14-33(15-17-34)24-12-11-22(19-32-24)25(35)31-13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-12,18-19H,5,8,13-17H2,(H,31,35)
InChIKeyQQSSEFBJGOEBHU-UHFFFAOYSA-N
XLogP4.43
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfanylethyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68739731
N-[2-(3-chlorophenyl)ethyl]-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68738553
6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 68738018
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 68740615
5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
N-hexyl-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737746
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 68737482
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 122341421

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 68736593) is N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is QQSSEFBJGOEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c28-27(29,30)23-10-4-9-21(18-23)26(36)34-16-14-33(15-17-34)24-12-11-22(19-32-24)25(35)31-13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-12,18-19H,5,8,13-17H2,(H,31,35).
What are the key properties of N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 68736593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).