tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

C40H47F2N5O5 — CID 164543146

IUPACtert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)ccn3)c2)cn1
InChIInChI=1S/C40H47F2N5O5/c1-26(2)50-17-18-51-34-11-9-29(10-12-34)30-13-15-43-35(22-30)37(48)45-33-20-28(19-32(21-33)31-8-7-27(3)44-23-31)24-47-16-14-40(41,42)36(25-47)46-38(49)52-39(4,5)6/h7-13,15,19-23,26,36H,14,16-18,24-25H2,1-6H3,(H,45,48)(H,46,49)/t36-/m1/s1
InChIKeyNXUMYOLIXHFLCD-PSXMRANNSA-N
MW715.84 g/mol
LogP7.91
Rot. Bonds12

About tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543146) has the molecular formula C40H47F2N5O5 and a molecular weight of 715.84 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID164543146
Molecular FormulaC40H47F2N5O5
Molecular Weight715.84 g/mol
Exact Mass715.35
IUPAC Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)ccn3)c2)cn1
InChIInChI=1S/C40H47F2N5O5/c1-26(2)50-17-18-51-34-11-9-29(10-12-34)30-13-15-43-35(22-30)37(48)45-33-20-28(19-32(21-33)31-8-7-27(3)44-23-31)24-47-16-14-40(41,42)36(25-47)46-38(49)52-39(4,5)6/h7-13,15,19-23,26,36H,14,16-18,24-25H2,1-6H3,(H,45,48)(H,46,49)/t36-/m1/s1
InChIKeyNXUMYOLIXHFLCD-PSXMRANNSA-N
XLogP7.91
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (CID 164543146) is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)ccn3)c2)cn1.
What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is NXUMYOLIXHFLCD-PSXMRANNSA-N. The full InChI is InChI=1S/C40H47F2N5O5/c1-26(2)50-17-18-51-34-11-9-29(10-12-34)30-13-15-43-35(22-30)37(48)45-33-20-28(19-32(21-33)31-8-7-27(3)44-23-31)24-47-16-14-40(41,42)36(25-47)46-38(49)52-39(4,5)6/h7-13,15,19-23,26,36H,14,16-18,24-25H2,1-6H3,(H,45,48)(H,46,49)/t36-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 715.84 g/mol, XLogP of 7.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-(6-methyl-3-pyridinyl)-5-[[4-[4-(2-propan-2-yloxyethoxy)phenyl]pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).