bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone

C35H42F6N6O — CID 174602695

IUPACbis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
SMILESO=C(C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1)C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C35H42F6N6O/c36-34(37,38)29-9-7-23(21-42-29)27-19-32(27,46-15-11-44(12-16-46)25-3-1-4-25)31(48)33(47-17-13-45(14-18-47)26-5-2-6-26)20-28(33)24-8-10-30(43-22-24)35(39,40)41/h7-10,21-22,25-28H,1-6,11-20H2
InChIKeyGPNXFLNKOICFDO-UHFFFAOYSA-N
MW676.75 g/mol
LogP5.58
Rot. Bonds8

About bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone

bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone (PubChem CID 174602695) has the molecular formula C35H42F6N6O and a molecular weight of 676.75 g/mol. Its IUPAC name is bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone.

Molecular Properties

Compound Namebis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
PubChem CID174602695
Molecular FormulaC35H42F6N6O
Molecular Weight676.75 g/mol
Exact Mass676.33
IUPAC Namebis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
SMILESO=C(C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1)C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C35H42F6N6O/c36-34(37,38)29-9-7-23(21-42-29)27-19-32(27,46-15-11-44(12-16-46)25-3-1-4-25)31(48)33(47-17-13-45(14-18-47)26-5-2-6-26)20-28(33)24-8-10-30(43-22-24)35(39,40)41/h7-10,21-22,25-28H,1-6,11-20H2
InChIKeyGPNXFLNKOICFDO-UHFFFAOYSA-N
XLogP5.58
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone with MolForge

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Related Compounds

(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
CID 25196792
(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 11304221
7-[(1R,3R)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
CID 168907252
7-[(1S,3S)-3-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide;hydrate
CID 168907198
5-cyclobutyl-2-(trifluoromethyl)pyridine
CID 167467785
9-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171954546
5-cyclohexyl-2-(trifluoromethyl)pyridine
CID 138976575
acetic acid;5-piperidin-2-yl-2-(trifluoromethyl)pyridine
CID 174645141
morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 24736958
5-[(2R)-pyrrolidin-2-yl]-2-(trifluoromethyl)pyridine
CID 97289984
1-[(1R,2S)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]ethanone
CID 156514517
N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
CID 24736981

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The IUPAC name of bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone (CID 174602695) is bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone.
What is the SMILES notation for bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The canonical SMILES for bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone is O=C(C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1)C1(N2CCN(C3CCC3)CC2)CC1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
The InChIKey is GPNXFLNKOICFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F6N6O/c36-34(37,38)29-9-7-23(21-42-29)27-19-32(27,46-15-11-44(12-16-46)25-3-1-4-25)31(48)33(47-17-13-45(14-18-47)26-5-2-6-26)20-28(33)24-8-10-30(43-22-24)35(39,40)41/h7-10,21-22,25-28H,1-6,11-20H2.
What are the key properties of bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone?
bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone has a molecular weight of 676.75 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-cyclobutylpiperazin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone is sourced from PubChem (CID 174602695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).