[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol

C13H16ClF2IN2O — CID 172626660

IUPAC[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol
SMILESOCC1(CC(F)F)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H16ClF2IN2O/c14-11-5-10(9(17)7-18-11)19-3-1-13(8-20,2-4-19)6-12(15)16/h5,7,12,20H,1-4,6,8H2
InChIKeyNKTYDHPOQZCBOE-UHFFFAOYSA-N
MW416.64 g/mol
LogP3.57
Rot. Bonds4

About [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol

[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol (PubChem CID 172626660) has the molecular formula C13H16ClF2IN2O and a molecular weight of 416.64 g/mol. Its IUPAC name is [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol
PubChem CID172626660
Molecular FormulaC13H16ClF2IN2O
Molecular Weight416.64 g/mol
Exact Mass416.00
IUPAC Name[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol
SMILESOCC1(CC(F)F)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H16ClF2IN2O/c14-11-5-10(9(17)7-18-11)19-3-1-13(8-20,2-4-19)6-12(15)16/h5,7,12,20H,1-4,6,8H2
InChIKeyNKTYDHPOQZCBOE-UHFFFAOYSA-N
XLogP3.57
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-Fluoro-4-pyridinyl)piperidin-4-yl]methanol
CID 68586321
2-Chloro-5-fluoro-4-(4-(trifluoromethyl)piperidin-1-yl)pyridine
CID 118008056
6-(2-Chloro-5-fluoropyridin-4-yl)-6-azaspiro[2.5]octane
CID 118008367
1-(2-Chloro-5-fluoro-4-pyridinyl)piperidine-4-carboxylic acid
CID 165124510
[1-(2-Chloro-5-fluoro-4-pyridinyl)-4-methylpiperidin-4-yl]methanol
CID 167425458
N-[3-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 167426766
1-[3-[2-[6-Chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426952
2-Chloro-4-(4-fluoropiperidin-1-yl)-5-iodopyridine
CID 167427059
[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427087
[1-[2-Chloro-5-(4-fluorobut-1-ynyl)-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427411
(2S)-3-[(2-chloro-5-iodo-4-pyridinyl)amino]-2-fluoropropan-1-ol
CID 172283934
(2R)-3-[(2-chloro-5-iodo-4-pyridinyl)amino]-2-fluoropropan-1-ol
CID 172283996

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol (CID 172626660) is [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol is OCC1(CC(F)F)CCN(c2cc(Cl)ncc2I)CC1.
What is the InChIKey of [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol?
The InChIKey is NKTYDHPOQZCBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2IN2O/c14-11-5-10(9(17)7-18-11)19-3-1-13(8-20,2-4-19)6-12(15)16/h5,7,12,20H,1-4,6,8H2.
What are the key properties of [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol?
[1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol has a molecular weight of 416.64 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-iodo-4-pyridinyl)-4-(2,2-difluoroethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 172626660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).