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

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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).