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

C24H32ClF3N6O — CID 158152222

IUPAC3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
SMILESC.O=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H28ClF3N6O.CH4/c24-18-2-4-21(29-16-18)32-13-11-31(12-14-32)8-7-22(34)33-9-5-19(6-10-33)30-20-3-1-17(15-28-20)23(25,26)27;/h1-4,15-16,19H,5-14H2,(H,28,30);1H4
InChIKeyFVGCXWIRUQJTMM-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.40
Rot. Bonds6

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

3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane (PubChem CID 158152222) has the molecular formula C24H32ClF3N6O and a molecular weight of 513.01 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
PubChem CID158152222
Molecular FormulaC24H32ClF3N6O
Molecular Weight513.01 g/mol
Exact Mass512.23
IUPAC Name3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
SMILESC.O=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H28ClF3N6O.CH4/c24-18-2-4-21(29-16-18)32-13-11-31(12-14-32)8-7-22(34)33-9-5-19(6-10-33)30-20-3-1-17(15-28-20)23(25,26)27;/h1-4,15-16,19H,5-14H2,(H,28,30);1H4
InChIKeyFVGCXWIRUQJTMM-UHFFFAOYSA-N
XLogP4.40
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propan-2-ylpyrazine-2-carboxamide
CID 57390765
Pyrazine-Pyridine Biheteroaryl 62
CID 5330393
1-(6-(2-Chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)-4-(ethylamino)piperidine-4-carboxamide
CID 44576686
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)acetamide
CID 2741630
N-[4-(Trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037649
(R)-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-methylpiperidin-1-yl)methanone
CID 23725758
1-[4-(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}pyridin-2-yl)piperazin-1-yl]ethanone
CID 46906794
4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(4-methylpyridin-2-yl)piperazine-1-carbothioamide
CID 53257155
(S)-N-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)pyridin-3-yl)cyclopropanecarboxamide
CID 53319881

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane (CID 158152222) is 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane is C.O=C(CCN1CCN(c2ccc(Cl)cn2)CC1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The InChIKey is FVGCXWIRUQJTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O.CH4/c24-18-2-4-21(29-16-18)32-13-11-31(12-14-32)8-7-22(34)33-9-5-19(6-10-33)30-20-3-1-17(15-28-20)23(25,26)27;/h1-4,15-16,19H,5-14H2,(H,28,30);1H4.
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 513.01 g/mol, XLogP of 4.40, 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-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 158152222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).