3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione

C31H36ClF3N6O3 — CID 70995828

IUPAC3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
SMILESCCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H36ClF3N6O3/c1-2-22-18-40(30-25(32)15-21(16-36-30)38-27-26(28(42)29(27)43)37-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-31(33,34)35/h3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3
InChIKeyIFHQHAWJMREFRH-UHFFFAOYSA-N
MW633.12 g/mol
LogP5.11
Rot. Bonds10

About 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione

3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 70995828) has the molecular formula C31H36ClF3N6O3 and a molecular weight of 633.12 g/mol. Its IUPAC name is 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
PubChem CID70995828
Molecular FormulaC31H36ClF3N6O3
Molecular Weight633.12 g/mol
Exact Mass632.25
IUPAC Name3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione
SMILESCCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H36ClF3N6O3/c1-2-22-18-40(30-25(32)15-21(16-36-30)38-27-26(28(42)29(27)43)37-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-31(33,34)35/h3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3
InChIKeyIFHQHAWJMREFRH-UHFFFAOYSA-N
XLogP5.11
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione (CID 70995828) is 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione is CCC1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is IFHQHAWJMREFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N6O3/c1-2-22-18-40(30-25(32)15-21(16-36-30)38-27-26(28(42)29(27)43)37-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-31(33,34)35/h3-4,7-8,15-16,20,22-23,37-38H,2,5-6,9-14,17-18H2,1H3.
What are the key properties of 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione?
3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 633.12 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 70995828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).