(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one

C25H28Cl4F4N6O — CID 169083134

IUPAC(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one
SMILESNCC1CCC(F)(F)CN1[C@@H](C(=O)[C@@H](c1nc(Cl)ccc1Cl)N1CC(F)(F)CCC1CN)c1nc(Cl)ccc1Cl
InChIInChI=1S/C25H28Cl4F4N6O/c26-15-1-3-17(28)36-19(15)21(38-11-24(30,31)7-5-13(38)9-34)23(40)22(20-16(27)2-4-18(29)37-20)39-12-25(32,33)8-6-14(39)10-35/h1-4,13-14,21-22H,5-12,34-35H2/t13?,14?,21-,22-/m1/s1
InChIKeyUXBGWBYMHQCGSB-HICDVDAHSA-N
MW646.34 g/mol
LogP5.56
Rot. Bonds8

About (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one

(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one (PubChem CID 169083134) has the molecular formula C25H28Cl4F4N6O and a molecular weight of 646.34 g/mol. Its IUPAC name is (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one
PubChem CID169083134
Molecular FormulaC25H28Cl4F4N6O
Molecular Weight646.34 g/mol
Exact Mass644.10
IUPAC Name(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one
SMILESNCC1CCC(F)(F)CN1[C@@H](C(=O)[C@@H](c1nc(Cl)ccc1Cl)N1CC(F)(F)CCC1CN)c1nc(Cl)ccc1Cl
InChIInChI=1S/C25H28Cl4F4N6O/c26-15-1-3-17(28)36-19(15)21(38-11-24(30,31)7-5-13(38)9-34)23(40)22(20-16(27)2-4-18(29)37-20)39-12-25(32,33)8-6-14(39)10-35/h1-4,13-14,21-22H,5-12,34-35H2/t13?,14?,21-,22-/m1/s1
InChIKeyUXBGWBYMHQCGSB-HICDVDAHSA-N
XLogP5.56
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.34
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(6-chloro-3-fluoropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396220
[(2R)-1-(6-chloropyridine-2-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396178
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
(5,5-difluoro-1-methylpiperidin-2-yl)methanamine
CID 55296928
3,6-dichloropyridine-2-carboxylic acid;propan-2-amine
CID 174671655
2-amino-N-(5-chloro-2-pyridinyl)-3-(4,4-difluorocyclohexyl)propanamide
CID 58967481
(1S)-1-(3,6-dichloro-2-pyridinyl)-2,2,2-trifluoroethanamine
CID 131122521
3,6-dichloro-N-(1-cyclopropylethyl)-N-methylpyridine-2-carboxamide
CID 43420554
3-amino-1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324529
3,6-dichloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 65118546
2-(2,6-dichlorophenyl)-1-(4,4-difluorocyclohexyl)ethanone
CID 105086176
(3,6-dichloro-2-pyridinyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 103677851

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one?
The IUPAC name of (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) is (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one.
What is the SMILES notation for (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one?
The canonical SMILES for (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one is NCC1CCC(F)(F)CN1[C@@H](C(=O)[C@@H](c1nc(Cl)ccc1Cl)N1CC(F)(F)CCC1CN)c1nc(Cl)ccc1Cl.
What is the InChIKey of (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one?
The InChIKey is UXBGWBYMHQCGSB-HICDVDAHSA-N. The full InChI is InChI=1S/C25H28Cl4F4N6O/c26-15-1-3-17(28)36-19(15)21(38-11-24(30,31)7-5-13(38)9-34)23(40)22(20-16(27)2-4-18(29)37-20)39-12-25(32,33)8-6-14(39)10-35/h1-4,13-14,21-22H,5-12,34-35H2/t13?,14?,21-,22-/m1/s1.
What are the key properties of (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one?
(1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one has a molecular weight of 646.34 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-bis[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]-1,3-bis(3,6-dichloro-2-pyridinyl)propan-2-one is sourced from PubChem (CID 169083134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).