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

C36H36F5N5O3 — CID 164543462

IUPACtert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1cnc(C(=O)Nc2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1-c1ccccc1
InChIInChI=1S/C36H36F5N5O3/c1-22-18-42-29(17-28(22)24-8-6-5-7-9-24)32(47)44-27-15-23(14-26(16-27)25-10-11-30(43-19-25)36(39,40)41)20-46-13-12-35(37,38)31(21-46)45-33(48)49-34(2,3)4/h5-11,14-19,31H,12-13,20-21H2,1-4H3,(H,44,47)(H,45,48)/t31-/m1/s1
InChIKeyDGBYWMVUGHMZIL-WJOKGBTCSA-N
MW681.71 g/mol
LogP8.12
Rot. Bonds7

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

tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543462) has the molecular formula C36H36F5N5O3 and a molecular weight of 681.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID164543462
Molecular FormulaC36H36F5N5O3
Molecular Weight681.71 g/mol
Exact Mass681.27
IUPAC Nametert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1cnc(C(=O)Nc2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1-c1ccccc1
InChIInChI=1S/C36H36F5N5O3/c1-22-18-42-29(17-28(22)24-8-6-5-7-9-24)32(47)44-27-15-23(14-26(16-27)25-10-11-30(43-19-25)36(39,40)41)20-46-13-12-35(37,38)31(21-46)45-33(48)49-34(2,3)4/h5-11,14-19,31H,12-13,20-21H2,1-4H3,(H,44,47)(H,45,48)/t31-/m1/s1
InChIKeyDGBYWMVUGHMZIL-WJOKGBTCSA-N
XLogP8.12
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.71
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]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-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate (CID 164543462) is tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate is Cc1cnc(C(=O)Nc2cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is DGBYWMVUGHMZIL-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H36F5N5O3/c1-22-18-42-29(17-28(22)24-8-6-5-7-9-24)32(47)44-27-15-23(14-26(16-27)25-10-11-30(43-19-25)36(39,40)41)20-46-13-12-35(37,38)31(21-46)45-33(48)49-34(2,3)4/h5-11,14-19,31H,12-13,20-21H2,1-4H3,(H,44,47)(H,45,48)/t31-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 681.71 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[(5-methyl-4-phenylpyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).