tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate

C35H33F2N3O4 — CID 67595936

IUPACtert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(C(=O)N(Cc3ccc4ccc(C#N)cc4c3)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C35H33F2N3O4/c1-35(2,3)44-34(42)39-15-13-28(14-16-39)43-29-19-30(36)32(31(37)20-29)33(41)40(27-7-5-4-6-8-27)22-24-10-12-25-11-9-23(21-38)17-26(25)18-24/h4-12,17-20,28H,13-16,22H2,1-3H3
InChIKeyJIQSOKVKEZHFHH-UHFFFAOYSA-N
MW597.66 g/mol
LogP7.61
Rot. Bonds6

About tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate (PubChem CID 67595936) has the molecular formula C35H33F2N3O4 and a molecular weight of 597.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
PubChem CID67595936
Molecular FormulaC35H33F2N3O4
Molecular Weight597.66 g/mol
Exact Mass597.24
IUPAC Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(C(=O)N(Cc3ccc4ccc(C#N)cc4c3)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C35H33F2N3O4/c1-35(2,3)44-34(42)39-15-13-28(14-16-39)43-29-19-30(36)32(31(37)20-29)33(41)40(27-7-5-4-6-8-27)22-24-10-12-25-11-9-23(21-38)17-26(25)18-24/h4-12,17-20,28H,13-16,22H2,1-3H3
InChIKeyJIQSOKVKEZHFHH-UHFFFAOYSA-N
XLogP7.61
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392233
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 22944148
tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
CID 139881452
tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 11081625
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 18329654
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate (CID 67595936) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(C(=O)N(Cc3ccc4ccc(C#N)cc4c3)c3ccccc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate?
The InChIKey is JIQSOKVKEZHFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N3O4/c1-35(2,3)44-34(42)39-15-13-28(14-16-39)43-29-19-30(36)32(31(37)20-29)33(41)40(27-7-5-4-6-8-27)22-24-10-12-25-11-9-23(21-38)17-26(25)18-24/h4-12,17-20,28H,13-16,22H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67595936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).