[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone

C32H41F3N6O3 — CID 130471534

IUPAC[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H41F3N6O3/c33-32(34,35)25-16-23(17-26(19-25)39-10-8-36-9-11-39)30(42)40-12-14-41(15-13-40)31(43)24-18-28(22-4-2-1-3-5-22)29(38-20-24)44-27-6-7-37-21-27/h16-20,22,27,36-37H,1-15,21H2/t27-/m0/s1
InChIKeyUDXFTQZCKRMNLF-MHZLTWQESA-N
MW614.71 g/mol
LogP3.90
Rot. Bonds6

About [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone

[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 130471534) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID130471534
Molecular FormulaC32H41F3N6O3
Molecular Weight614.71 g/mol
Exact Mass614.32
IUPAC Name[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIInChI=1S/C32H41F3N6O3/c33-32(34,35)25-16-23(17-26(19-25)39-10-8-36-9-11-39)30(42)40-12-14-41(15-13-40)31(43)24-18-28(22-4-2-1-3-5-22)29(38-20-24)44-27-6-7-37-21-27/h16-20,22,27,36-37H,1-15,21H2/t27-/m0/s1
InChIKeyUDXFTQZCKRMNLF-MHZLTWQESA-N
XLogP3.90
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone (CID 130471534) is [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(N2CCNCC2)cc(C(F)(F)F)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1.
What is the InChIKey of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is UDXFTQZCKRMNLF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H41F3N6O3/c33-32(34,35)25-16-23(17-26(19-25)39-10-8-36-9-11-39)30(42)40-12-14-41(15-13-40)31(43)24-18-28(22-4-2-1-3-5-22)29(38-20-24)44-27-6-7-37-21-27/h16-20,22,27,36-37H,1-15,21H2/t27-/m0/s1.
What are the key properties of [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone?
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 614.71 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 130471534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).