tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate

C23H30F2N4O2 — CID 164543157

IUPACtert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(N)cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1
InChIInChI=1S/C23H30F2N4O2/c1-15-5-6-17(12-27-15)18-9-16(10-19(26)11-18)13-29-8-7-23(24,25)20(14-29)28-21(30)31-22(2,3)4/h5-6,9-12,20H,7-8,13-14,26H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyWINCWIWHFWJBFY-HXUWFJFHSA-N
MW432.52 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate (PubChem CID 164543157) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
PubChem CID164543157
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Nametert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(N)cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1
InChIInChI=1S/C23H30F2N4O2/c1-15-5-6-17(12-27-15)18-9-16(10-19(26)11-18)13-29-8-7-23(24,25)20(14-29)28-21(30)31-22(2,3)4/h5-6,9-12,20H,7-8,13-14,26H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyWINCWIWHFWJBFY-HXUWFJFHSA-N
XLogP4.37
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
CID 164543516
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
tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate
CID 167136894
tert-butyl N-[1-(3-amino-4-pyridinyl)-4,4-difluoropiperidin-3-yl]carbamate
CID 77419826
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-4,4-difluoropiperidin-3-yl]carbamate
CID 155154614
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate
CID 160905501
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate (CID 164543157) is tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate is Cc1ccc(-c2cc(N)cc(CN3CCC(F)(F)[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?
The InChIKey is WINCWIWHFWJBFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-15-5-6-17(12-27-15)18-9-16(10-19(26)11-18)13-29-8-7-23(24,25)20(14-29)28-21(30)31-22(2,3)4/h5-6,9-12,20H,7-8,13-14,26H2,1-4H3,(H,28,30)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[3-amino-5-(6-methyl-3-pyridinyl)phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 164543157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).