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

C40H48FN5O5 — CID 164543276

IUPACtert-butyl N-[(3R,4R)-4-fluoro-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(CN3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)ccn3)c2)cn1
InChIInChI=1S/C40H48FN5O5/c1-26(2)49-17-18-50-34-11-9-29(10-12-34)30-13-15-42-36(22-30)38(47)44-33-20-28(19-32(21-33)31-8-7-27(3)43-23-31)24-46-16-14-35(41)37(25-46)45-39(48)51-40(4,5)6/h7-13,15,19-23,26,35,37H,14,16-18,24-25H2,1-6H3,(H,44,47)(H,45,48)/t35-,37-/m1/s1
InChIKeyFELXHCXMTIBPRS-ZEEKBPLESA-N
MW697.85 g/mol
LogP7.61
Rot. Bonds12

About tert-butyl N-[(3R,4R)-4-fluoro-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,4R)-4-fluoro-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 164543276) has the molecular formula C40H48FN5O5 and a molecular weight of 697.85 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-fluoro-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,4R)-4-fluoro-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 CID164543276
Molecular FormulaC40H48FN5O5
Molecular Weight697.85 g/mol
Exact Mass697.36
IUPAC Nametert-butyl N-[(3R,4R)-4-fluoro-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(CN3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3cc(-c4ccc(OCCOC(C)C)cc4)ccn3)c2)cn1
InChIInChI=1S/C40H48FN5O5/c1-26(2)49-17-18-50-34-11-9-29(10-12-34)30-13-15-42-36(22-30)38(47)44-33-20-28(19-32(21-33)31-8-7-27(3)43-23-31)24-46-16-14-35(41)37(25-46)45-39(48)51-40(4,5)6/h7-13,15,19-23,26,35,37H,14,16-18,24-25H2,1-6H3,(H,44,47)(H,45,48)/t35-,37-/m1/s1
InChIKeyFELXHCXMTIBPRS-ZEEKBPLESA-N
XLogP7.61
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 57.61
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,4R)-4-fluoro-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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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
Nte-1
CID 91801116
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
tert-butyl N-[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
CID 44304349
tert-butyl N-[(2R)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
CID 44304431
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
N-[5-[6-[(3S,4S)-3-methoxyoxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118887129
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methoxyphenyl)pyridine-2-carboxamide
CID 46179394
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 72548912
N-[6-methyl-5-[5-morpholin-4-yl-6-(oxetan-3-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-fluoro-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,4R)-4-fluoro-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 164543276) is tert-butyl N-[(3R,4R)-4-fluoro-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,4R)-4-fluoro-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,4R)-4-fluoro-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(CN3CC[C@@H](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,4R)-4-fluoro-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 FELXHCXMTIBPRS-ZEEKBPLESA-N. The full InChI is InChI=1S/C40H48FN5O5/c1-26(2)49-17-18-50-34-11-9-29(10-12-34)30-13-15-42-36(22-30)38(47)44-33-20-28(19-32(21-33)31-8-7-27(3)43-23-31)24-46-16-14-35(41)37(25-46)45-39(48)51-40(4,5)6/h7-13,15,19-23,26,35,37H,14,16-18,24-25H2,1-6H3,(H,44,47)(H,45,48)/t35-,37-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-fluoro-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,4R)-4-fluoro-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 697.85 g/mol, XLogP of 7.61, 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,4R)-4-fluoro-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 164543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).