(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride

C40H42BrClF12N8O4 — CID 164954074

IUPAC(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride
SMILESC[C@@H](Br)C(=O)Nc1ccc(F)cn1.C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1.Cl.[O-][n+]1ccc(C2CNCCC2(F)F)cc1CC(F)(F)F
InChIInChI=1S/C20H20F6N4O2.C12H13F5N2O.C8H8BrFN2O.ClH/c1-12(18(31)28-17-3-2-14(21)10-27-17)29-7-5-19(22,23)16(11-29)13-4-6-30(32)15(8-13)9-20(24,25)26;13-11(14)2-3-18-7-10(11)8-1-4-19(20)9(5-8)6-12(15,16)17;1-5(9)8(13)12-7-3-2-6(10)4-11-7;/h2-4,6,8,10,12,16H,5,7,9,11H2,1H3,(H,27,28,31);1,4-5,10,18H,2-3,6-7H2;2-5H,1H3,(H,11,12,13);1H/t12-,16+;;5-;/m0.1./s1
InChIKeyMAHLEFKADSMZKK-DKUITJSKSA-N
MW1042.16 g/mol
LogP7.91
Rot. Bonds9

About (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride

(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride (PubChem CID 164954074) has the molecular formula C40H42BrClF12N8O4 and a molecular weight of 1042.16 g/mol. Its IUPAC name is (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride.

Molecular Properties

Compound Name(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride
PubChem CID164954074
Molecular FormulaC40H42BrClF12N8O4
Molecular Weight1042.16 g/mol
Exact Mass1040.20
IUPAC Name(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride
SMILESC[C@@H](Br)C(=O)Nc1ccc(F)cn1.C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1.Cl.[O-][n+]1ccc(C2CNCCC2(F)F)cc1CC(F)(F)F
InChIInChI=1S/C20H20F6N4O2.C12H13F5N2O.C8H8BrFN2O.ClH/c1-12(18(31)28-17-3-2-14(21)10-27-17)29-7-5-19(22,23)16(11-29)13-4-6-30(32)15(8-13)9-20(24,25)26;13-11(14)2-3-18-7-10(11)8-1-4-19(20)9(5-8)6-12(15,16)17;1-5(9)8(13)12-7-3-2-6(10)4-11-7;/h2-4,6,8,10,12,16H,5,7,9,11H2,1H3,(H,27,28,31);1,4-5,10,18H,2-3,6-7H2;2-5H,1H3,(H,11,12,13);1H/t12-,16+;;5-;/m0.1./s1
InChIKeyMAHLEFKADSMZKK-DKUITJSKSA-N
XLogP7.91
TPSA153.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.16
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride?
The IUPAC name of (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride (CID 164954074) is (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride.
What is the SMILES notation for (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride?
The canonical SMILES for (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride is C[C@@H](Br)C(=O)Nc1ccc(F)cn1.C[C@@H](C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(CC(F)(F)F)c2)C1.Cl.[O-][n+]1ccc(C2CNCCC2(F)F)cc1CC(F)(F)F.
What is the InChIKey of (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride?
The InChIKey is MAHLEFKADSMZKK-DKUITJSKSA-N. The full InChI is InChI=1S/C20H20F6N4O2.C12H13F5N2O.C8H8BrFN2O.ClH/c1-12(18(31)28-17-3-2-14(21)10-27-17)29-7-5-19(22,23)16(11-29)13-4-6-30(32)15(8-13)9-20(24,25)26;13-11(14)2-3-18-7-10(11)8-1-4-19(20)9(5-8)6-12(15,16)17;1-5(9)8(13)12-7-3-2-6(10)4-11-7;/h2-4,6,8,10,12,16H,5,7,9,11H2,1H3,(H,27,28,31);1,4-5,10,18H,2-3,6-7H2;2-5H,1H3,(H,11,12,13);1H/t12-,16+;;5-;/m0.1./s1.
What are the key properties of (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride?
(2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride has a molecular weight of 1042.16 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-(5-fluoro-2-pyridinyl)propanamide;(2S)-2-[(3S)-4,4-difluoro-3-[1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]piperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide;4-(4,4-difluoropiperidin-3-yl)-1-oxido-2-(2,2,2-trifluoroethyl)pyridin-1-ium;hydrochloride is sourced from PubChem (CID 164954074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).