N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide

C21H21ClF3N7O — CID 55628198

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H21ClF3N7O/c1-14(19(33)26-18-8-7-15(22)13-17(18)21(23,24)25)30-9-11-31(12-10-30)20-27-28-29-32(20)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,33)
InChIKeyJQEMMNVVGJEKQI-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.48
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide (PubChem CID 55628198) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
PubChem CID55628198
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H21ClF3N7O/c1-14(19(33)26-18-8-7-15(22)13-17(18)21(23,24)25)30-9-11-31(12-10-30)20-27-28-29-32(20)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,33)
InChIKeyJQEMMNVVGJEKQI-UHFFFAOYSA-N
XLogP3.48
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9442657
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 26371067
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55565860
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55601223
N-(4-chloro-2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55430380
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 55432574
N-(2,3-dimethylcyclohexyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628459
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 31519985
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide (CID 55628198) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide is CC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide?
The InChIKey is JQEMMNVVGJEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-14(19(33)26-18-8-7-15(22)13-17(18)21(23,24)25)30-9-11-31(12-10-30)20-27-28-29-32(20)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,26,33).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide has a molecular weight of 479.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55628198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).