N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide

C26H26ClF3N4O — CID 4968239

IUPACN-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H26ClF3N4O/c1-18(25(35)32-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20)33-12-14-34(15-13-33)24-22(27)16-21(17-31-24)26(28,29)30/h2-11,16-18,23H,12-15H2,1H3,(H,32,35)
InChIKeyIVXYKRYLCOZBLA-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.17
Rot. Bonds6

About N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide

N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 4968239) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID4968239
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC NameN-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C26H26ClF3N4O/c1-18(25(35)32-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20)33-12-14-34(15-13-33)24-22(27)16-21(17-31-24)26(28,29)30/h2-11,16-18,23H,12-15H2,1H3,(H,32,35)
InChIKeyIVXYKRYLCOZBLA-UHFFFAOYSA-N
XLogP5.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46560926
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 55354533
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 46614575
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46697427
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998928
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 27207822
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 28922026

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The IUPAC name of N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide (CID 4968239) is N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is CC(C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is IVXYKRYLCOZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c1-18(25(35)32-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20)33-12-14-34(15-13-33)24-22(27)16-21(17-31-24)26(28,29)30/h2-11,16-18,23H,12-15H2,1H3,(H,32,35).
What are the key properties of N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide?
N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 502.97 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 4968239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).