[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone

C13H15Cl2FN2O — CID 124691606

IUPAC[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN2O/c1-7-4-8(17)2-3-18(7)13(19)9-5-12(16)11(15)6-10(9)14/h5-8H,2-4,17H2,1H3/t7-,8+/m1/s1
InChIKeyRZRRUXZCAVOBOP-SFYZADRCSA-N
MW305.18 g/mol
LogP3.08
Rot. Bonds1

About [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone

[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone (PubChem CID 124691606) has the molecular formula C13H15Cl2FN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
PubChem CID124691606
Molecular FormulaC13H15Cl2FN2O
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Name[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2FN2O/c1-7-4-8(17)2-3-18(7)13(19)9-5-12(16)11(15)6-10(9)14/h5-8H,2-4,17H2,1H3/t7-,8+/m1/s1
InChIKeyRZRRUXZCAVOBOP-SFYZADRCSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124689802
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576206
(4-amino-2-methylpiperidin-1-yl)-(5-chloro-2-hydroxyphenyl)methanone
CID 113284360
(4-amino-2-methylpiperidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 103821494
(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
CID 115312191
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[4-(3,4,5-trifluorophenyl)phenyl]methanone
CID 124690117
1-[3-[(2S,4R)-4-amino-2-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124694483
5-(4-amino-2-methylpiperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
CID 103821481
(4-amino-2-methylpiperidin-1-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 104872612
1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421364
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone?
The IUPAC name of [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone (CID 124691606) is [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone.
What is the SMILES notation for [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone?
The canonical SMILES for [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone is C[C@@H]1C[C@@H](N)CCN1C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone?
The InChIKey is RZRRUXZCAVOBOP-SFYZADRCSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O/c1-7-4-8(17)2-3-18(7)13(19)9-5-12(16)11(15)6-10(9)14/h5-8H,2-4,17H2,1H3/t7-,8+/m1/s1.
What are the key properties of [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone?
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone has a molecular weight of 305.18 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone is sourced from PubChem (CID 124691606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).