tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate

C27H30ClFN4O4 — CID 2978381

IUPACtert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cl)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H30ClFN4O4/c1-27(2,3)37-26(35)32-13-11-17(12-14-32)21-16-33(19-7-5-18(29)6-8-19)31-24(21)25(34)30-23-15-20(36-4)9-10-22(23)28/h5-10,15-17H,11-14H2,1-4H3,(H,30,34)
InChIKeyRBUCHGGFJRRFIB-UHFFFAOYSA-N
MW529.01 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 2978381) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID2978381
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Nametert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cl)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H30ClFN4O4/c1-27(2,3)37-26(35)32-13-11-17(12-14-32)21-16-33(19-7-5-18(29)6-8-19)31-24(21)25(34)30-23-15-20(36-4)9-10-22(23)28/h5-10,15-17H,11-14H2,1-4H3,(H,30,34)
InChIKeyRBUCHGGFJRRFIB-UHFFFAOYSA-N
XLogP6.04
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 2978381) is tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate is COc1ccc(Cl)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is RBUCHGGFJRRFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-27(2,3)37-26(35)32-13-11-17(12-14-32)21-16-33(19-7-5-18(29)6-8-19)31-24(21)25(34)30-23-15-20(36-4)9-10-22(23)28/h5-10,15-17H,11-14H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 529.01 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-chloro-5-methoxyphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 2978381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).