tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate

C29H31Cl2FN4O4 — CID 11621270

IUPACtert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H31Cl2FN4O4/c1-17(24-21(30)9-10-22(32)25(24)31)39-23-15-20(16-34-26(23)33)18-5-7-19(8-6-18)27(37)35-11-13-36(14-12-35)28(38)40-29(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H2,33,34)/t17-/m1/s1
InChIKeySLWPVKXDTQGPAI-QGZVFWFLSA-N
MW589.50 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate (PubChem CID 11621270) has the molecular formula C29H31Cl2FN4O4 and a molecular weight of 589.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate
PubChem CID11621270
Molecular FormulaC29H31Cl2FN4O4
Molecular Weight589.50 g/mol
Exact Mass588.17
IUPAC Nametert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H31Cl2FN4O4/c1-17(24-21(30)9-10-22(32)25(24)31)39-23-15-20(16-34-26(23)33)18-5-7-19(8-6-18)27(37)35-11-13-36(14-12-35)28(38)40-29(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H2,33,34)/t17-/m1/s1
InChIKeySLWPVKXDTQGPAI-QGZVFWFLSA-N
XLogP6.61
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate (CID 11621270) is tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate is C[C@@H](Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is SLWPVKXDTQGPAI-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4/c1-17(24-21(30)9-10-22(32)25(24)31)39-23-15-20(16-34-26(23)33)18-5-7-19(8-6-18)27(37)35-11-13-36(14-12-35)28(38)40-29(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H2,33,34)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 11621270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).