3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

C24H31F3N6O — CID 58576736

IUPAC3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C24H31F3N6O/c1-18-2-3-22(29-17-18)32-14-12-31(13-15-32)9-7-23(34)33-10-5-19(6-11-33)30-20-4-8-28-21(16-20)24(25,26)27/h2-4,8,16-17,19H,5-7,9-15H2,1H3,(H,28,30)
InChIKeyDMXBOWSKBXIRHU-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.42
Rot. Bonds6

About 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 58576736) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID58576736
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C24H31F3N6O/c1-18-2-3-22(29-17-18)32-14-12-31(13-15-32)9-7-23(34)33-10-5-19(6-11-33)30-20-4-8-28-21(16-20)24(25,26)27/h2-4,8,16-17,19H,5-7,9-15H2,1H3,(H,28,30)
InChIKeyDMXBOWSKBXIRHU-UHFFFAOYSA-N
XLogP3.42
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 157349603
methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 161081396
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445
4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58576159
3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 158603862
3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 157149117
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
N-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 91026152
N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 91015942

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 58576736) is 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)nc1.
What is the InChIKey of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is DMXBOWSKBXIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-18-2-3-22(29-17-18)32-14-12-31(13-15-32)9-7-23(34)33-10-5-19(6-11-33)30-20-4-8-28-21(16-20)24(25,26)27/h2-4,8,16-17,19H,5-7,9-15H2,1H3,(H,28,30).
What are the key properties of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 476.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).