2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

C21H20ClF3N4O — CID 46614562

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20ClF3N4O/c1-13(19(30)16-12-26-18-5-3-2-4-15(16)18)28-6-8-29(9-7-28)20-17(22)10-14(11-27-20)21(23,24)25/h2-5,10-13,26H,6-9H2,1H3
InChIKeyWYYHONISOVHVQJ-UHFFFAOYSA-N
MW436.87 g/mol
LogP4.63
Rot. Bonds4

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 46614562) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID46614562
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20ClF3N4O/c1-13(19(30)16-12-26-18-5-3-2-4-15(16)18)28-6-8-29(9-7-28)20-17(22)10-14(11-27-20)21(23,24)25/h2-5,10-13,26H,6-9H2,1H3
InChIKeyWYYHONISOVHVQJ-UHFFFAOYSA-N
XLogP4.63
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 4245594
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 42893259
(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-naphthalen-1-ylpropanamide
CID 55354533
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660
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-(methylcarbamoyl)propanamide
CID 46560870
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 27207822
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one (CID 46614562) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is CC(C(=O)c1c[nH]c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is WYYHONISOVHVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c1-13(19(30)16-12-26-18-5-3-2-4-15(16)18)28-6-8-29(9-7-28)20-17(22)10-14(11-27-20)21(23,24)25/h2-5,10-13,26H,6-9H2,1H3.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 436.87 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 46614562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).