tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C36H46FN5O7 — CID 71258934

IUPACtert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(OCc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C36H46FN5O7/c1-36(2,3)49-35(46)41-14-11-24(12-15-41)8-10-32(43)42-13-5-6-27(22-42)34(45)40-31(18-33(44)47-4)28-17-29(21-39-20-28)48-23-25-7-9-26(19-38)30(37)16-25/h7,9,16-17,20-21,24,27,31H,5-6,8,10-15,18,22-23H2,1-4H3,(H,40,45)/t27-,31+/m1/s1
InChIKeyXGLHQHKPBGTPAP-JOMNFKBKSA-N
MW679.79 g/mol
LogP5.06
Rot. Bonds11

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 71258934) has the molecular formula C36H46FN5O7 and a molecular weight of 679.79 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID71258934
Molecular FormulaC36H46FN5O7
Molecular Weight679.79 g/mol
Exact Mass679.34
IUPAC Nametert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(OCc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C36H46FN5O7/c1-36(2,3)49-35(46)41-14-11-24(12-15-41)8-10-32(43)42-13-5-6-27(22-42)34(45)40-31(18-33(44)47-4)28-17-29(21-39-20-28)48-23-25-7-9-26(19-38)30(37)16-25/h7,9,16-17,20-21,24,27,31H,5-6,8,10-15,18,22-23H2,1-4H3,(H,40,45)/t27-,31+/m1/s1
InChIKeyXGLHQHKPBGTPAP-JOMNFKBKSA-N
XLogP5.06
TPSA151.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 71258934) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(OCc2ccc(C#N)c(F)c2)c1.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is XGLHQHKPBGTPAP-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H46FN5O7/c1-36(2,3)49-35(46)41-14-11-24(12-15-41)8-10-32(43)42-13-5-6-27(22-42)34(45)40-31(18-33(44)47-4)28-17-29(21-39-20-28)48-23-25-7-9-26(19-38)30(37)16-25/h7,9,16-17,20-21,24,27,31H,5-6,8,10-15,18,22-23H2,1-4H3,(H,40,45)/t27-,31+/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 679.79 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(4-cyano-3-fluorophenyl)methoxy]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71258934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).