tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate

C31H32F2N4O3 — CID 121471762

IUPACtert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C31H32F2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36)
InChIKeyHVZLICGRIPEHCV-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.00
Rot. Bonds5

About tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 121471762) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID121471762
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Nametert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C31H32F2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36)
InChIKeyHVZLICGRIPEHCV-UHFFFAOYSA-N
XLogP6.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
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CID 59006330
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CID 22100837
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CID 113223911
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate (CID 121471762) is tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is HVZLICGRIPEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-30(2,3)40-29(38)37-16-14-25(15-17-37)35-28-19-34-36-27-13-8-22(18-26(27)28)31(39,20-4-9-23(32)10-5-20)21-6-11-24(33)12-7-21/h4-13,18-19,25,39H,14-17H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).