[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate

C13H13ClF3N3O3 — CID 175396220

IUPAC[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
SMILESNC(=O)OC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Cl)ccc1F
InChIInChI=1S/C13H13ClF3N3O3/c14-9-2-1-8(15)10(19-9)11(21)20-6-13(16,17)4-3-7(20)5-23-12(18)22/h1-2,7H,3-6H2,(H2,18,22)/t7-/m1/s1
InChIKeyKIEMDWUJPSDVGE-SSDOTTSWSA-N
MW351.71 g/mol
LogP2.21
Rot. Bonds3

About [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate

[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate (PubChem CID 175396220) has the molecular formula C13H13ClF3N3O3 and a molecular weight of 351.71 g/mol. Its IUPAC name is [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate.

Molecular Properties

Compound Name[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
PubChem CID175396220
Molecular FormulaC13H13ClF3N3O3
Molecular Weight351.71 g/mol
Exact Mass351.06
IUPAC Name[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
SMILESNC(=O)OC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Cl)ccc1F
InChIInChI=1S/C13H13ClF3N3O3/c14-9-2-1-8(15)10(19-9)11(21)20-6-13(16,17)4-3-7(20)5-23-12(18)22/h1-2,7H,3-6H2,(H2,18,22)/t7-/m1/s1
InChIKeyKIEMDWUJPSDVGE-SSDOTTSWSA-N
XLogP2.21
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(6-chloropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396178
[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396233
[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
CID 170192188
[5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-4-carbonyl]piperidin-2-yl]methyl carbamate
CID 175396184
[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396226
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396225
(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one
CID 169083134
[(2R)-5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidine-4-carbonyl]piperidin-2-yl]methyl N-tert-butylcarbamate
CID 175396215
N-[[(2R)-5,5-difluoro-1-[3-methyl-6-(pyrimidin-4-ylamino)pyridine-2-carbonyl]piperidin-2-yl]methyl]acetamide
CID 162721730
2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 174049608
N-[[1-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036173
N-[[1-[6-[(4-cyclobutyloxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036164

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The IUPAC name of [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate (CID 175396220) is [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate.
What is the SMILES notation for [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The canonical SMILES for [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate is NC(=O)OC[C@H]1CCC(F)(F)CN1C(=O)c1nc(Cl)ccc1F.
What is the InChIKey of [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
The InChIKey is KIEMDWUJPSDVGE-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13ClF3N3O3/c14-9-2-1-8(15)10(19-9)11(21)20-6-13(16,17)4-3-7(20)5-23-12(18)22/h1-2,7H,3-6H2,(H2,18,22)/t7-/m1/s1.
What are the key properties of [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate?
[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate has a molecular weight of 351.71 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate is sourced from PubChem (CID 175396220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).