3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one

C25H30ClF3N4OS — CID 58576556

IUPAC3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C25H30ClF3N4OS/c26-21-5-8-23(30-17-21)32-14-12-31(13-15-32)11-9-24(34)33-10-1-2-20(18-33)16-19-3-6-22(7-4-19)35-25(27,28)29/h3-8,17,20H,1-2,9-16,18H2/t20-/m1/s1
InChIKeyKMTLNOCXDRBGFX-HXUWFJFHSA-N
MW527.06 g/mol
LogP5.34
Rot. Bonds7

About 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one

3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58576556) has the molecular formula C25H30ClF3N4OS and a molecular weight of 527.06 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID58576556
Molecular FormulaC25H30ClF3N4OS
Molecular Weight527.06 g/mol
Exact Mass526.18
IUPAC Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C25H30ClF3N4OS/c26-21-5-8-23(30-17-21)32-14-12-31(13-15-32)11-9-24(34)33-10-1-2-20(18-33)16-19-3-6-22(7-4-19)35-25(27,28)29/h3-8,17,20H,1-2,9-16,18H2/t20-/m1/s1
InChIKeyKMTLNOCXDRBGFX-HXUWFJFHSA-N
XLogP5.34
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577233
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 162165241
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577127
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
CID 157304613
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
methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
CID 78977347
3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577198
1-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 95932558
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70645076
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166618006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (CID 58576556) is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC[C@H](Cc2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is KMTLNOCXDRBGFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30ClF3N4OS/c26-21-5-8-23(30-17-21)32-14-12-31(13-15-32)11-9-24(34)33-10-1-2-20(18-33)16-19-3-6-22(7-4-19)35-25(27,28)29/h3-8,17,20H,1-2,9-16,18H2/t20-/m1/s1.
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 527.06 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).