tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

C33H38ClFN4O5 — CID 68535476

IUPACtert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C33H38ClFN4O5/c1-32(2,3)20-7-10-24(27(17-20)43-23-13-15-39(16-14-23)31(42)44-33(4,5)6)29(40)37-26-11-9-22(35)18-25(26)30(41)38-28-12-8-21(34)19-36-28/h7-12,17-19,23H,13-16H2,1-6H3,(H,37,40)(H,36,38,41)
InChIKeyXAJTYFUNXRMZHE-UHFFFAOYSA-N
MW625.14 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 68535476) has the molecular formula C33H38ClFN4O5 and a molecular weight of 625.14 g/mol. Its IUPAC name is tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID68535476
Molecular FormulaC33H38ClFN4O5
Molecular Weight625.14 g/mol
Exact Mass624.25
IUPAC Nametert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C33H38ClFN4O5/c1-32(2,3)20-7-10-24(27(17-20)43-23-13-15-39(16-14-23)31(42)44-33(4,5)6)29(40)37-26-11-9-22(35)18-25(26)30(41)38-28-12-8-21(34)19-36-28/h7-12,17-19,23H,13-16H2,1-6H3,(H,37,40)(H,36,38,41)
InChIKeyXAJTYFUNXRMZHE-UHFFFAOYSA-N
XLogP7.45
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
CID 89099103
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 159299254
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20597993
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 68535476) is tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C(C)(C)C)ccc2C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is XAJTYFUNXRMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4O5/c1-32(2,3)20-7-10-24(27(17-20)43-23-13-15-39(16-14-23)31(42)44-33(4,5)6)29(40)37-26-11-9-22(35)18-25(26)30(41)38-28-12-8-21(34)19-36-28/h7-12,17-19,23H,13-16H2,1-6H3,(H,37,40)(H,36,38,41).
What are the key properties of tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 625.14 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68535476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).