3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one

C23H30ClF3N6O — CID 90742358

IUPAC3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(NC2C=C(C(F)(F)F)N=CC2)CC1
InChIInChI=1S/C23H30ClF3N6O/c24-17-1-2-21(29-16-17)32-13-11-31(12-14-32)8-6-22(34)33-9-4-18(5-10-33)30-19-3-7-28-20(15-19)23(25,26)27/h1-2,7,15-16,18-19,30H,3-6,8-14H2
InChIKeyZELSSGFKHWUZJR-UHFFFAOYSA-N
MW498.98 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one

3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 90742358) has the molecular formula C23H30ClF3N6O and a molecular weight of 498.98 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID90742358
Molecular FormulaC23H30ClF3N6O
Molecular Weight498.98 g/mol
Exact Mass498.21
IUPAC Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(NC2C=C(C(F)(F)F)N=CC2)CC1
InChIInChI=1S/C23H30ClF3N6O/c24-17-1-2-21(29-16-17)32-13-11-31(12-14-32)8-6-22(34)33-9-4-18(5-10-33)30-19-3-7-28-20(15-19)23(25,26)27/h1-2,7,15-16,18-19,30H,3-6,8-14H2
InChIKeyZELSSGFKHWUZJR-UHFFFAOYSA-N
XLogP3.12
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58576556
methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
CID 78977347
1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 89025276
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane
CID 158663589
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 122156291
1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 88872729
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
CID 157304613

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one (CID 90742358) is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(NC2C=C(C(F)(F)F)N=CC2)CC1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is ZELSSGFKHWUZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N6O/c24-17-1-2-21(29-16-17)32-13-11-31(12-14-32)8-6-22(34)33-9-4-18(5-10-33)30-19-3-7-28-20(15-19)23(25,26)27/h1-2,7,15-16,18-19,30H,3-6,8-14H2.
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 498.98 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90742358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).