tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate

C23H29FN4O3 — CID 67334798

IUPACtert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C23H29FN4O3/c1-16-8-9-18(15-25-16)26-21(29)28(20-7-5-6-17(24)14-20)19-10-12-27(13-11-19)22(30)31-23(2,3)4/h5-9,14-15,19H,10-13H2,1-4H3,(H,26,29)
InChIKeyNDGXGAIFWGJYCV-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate (PubChem CID 67334798) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate
PubChem CID67334798
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nametert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C23H29FN4O3/c1-16-8-9-18(15-25-16)26-21(29)28(20-7-5-6-17(24)14-20)19-10-12-27(13-11-19)22(30)31-23(2,3)4/h5-9,14-15,19H,10-13H2,1-4H3,(H,26,29)
InChIKeyNDGXGAIFWGJYCV-UHFFFAOYSA-N
XLogP4.97
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate (CID 67334798) is tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate is Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate?
The InChIKey is NDGXGAIFWGJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-16-8-9-18(15-25-16)26-21(29)28(20-7-5-6-17(24)14-20)19-10-12-27(13-11-19)22(30)31-23(2,3)4/h5-9,14-15,19H,10-13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 67334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).