tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

C35H44FN5O3 — CID 69321320

IUPACtert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FN5O3/c1-24-21-39(22-25(2)41(24)34(43)44-35(3,4)5)23-26-8-10-27(11-9-26)31-7-6-18-37-32(31)33(42)40-19-16-30(17-20-40)38-29-14-12-28(36)13-15-29/h6-15,18,24-25,30,38H,16-17,19-23H2,1-5H3/t24-,25+
InChIKeyYQGPCRDFWOZWCG-PLQXJYEYSA-N
MW601.77 g/mol
LogP6.43
Rot. Bonds6

About tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 69321320) has the molecular formula C35H44FN5O3 and a molecular weight of 601.77 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID69321320
Molecular FormulaC35H44FN5O3
Molecular Weight601.77 g/mol
Exact Mass601.34
IUPAC Nametert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H44FN5O3/c1-24-21-39(22-25(2)41(24)34(43)44-35(3,4)5)23-26-8-10-27(11-9-26)31-7-6-18-37-32(31)33(42)40-19-16-30(17-20-40)38-29-14-12-28(36)13-15-29/h6-15,18,24-25,30,38H,16-17,19-23H2,1-5H3/t24-,25+
InChIKeyYQGPCRDFWOZWCG-PLQXJYEYSA-N
XLogP6.43
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (CID 69321320) is tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is YQGPCRDFWOZWCG-PLQXJYEYSA-N. The full InChI is InChI=1S/C35H44FN5O3/c1-24-21-39(22-25(2)41(24)34(43)44-35(3,4)5)23-26-8-10-27(11-9-26)31-7-6-18-37-32(31)33(42)40-19-16-30(17-20-40)38-29-14-12-28(36)13-15-29/h6-15,18,24-25,30,38H,16-17,19-23H2,1-5H3/t24-,25+.
What are the key properties of tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 601.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[[4-[2-[4-(4-fluoroanilino)piperidine-1-carbonyl]-3-pyridinyl]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 69321320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).