(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane

C38H43F6N4O5+ — CID 161105291

IUPAC(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane
SMILESC.C.O=C(NCc1cc(C2CC2)c[n+](O)c1)[C@](O)(c1ccccc1)C(F)(F)F.O=C(NCc1cncc(C2CC2)c1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3.C18H17F3N2O2.2CH4/c19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)22-9-12-8-14(13-6-7-13)11-23(26)10-12;19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)23-10-12-8-14(11-22-9-12)13-6-7-13;;/h1-5,8,10-11,13,25H,6-7,9H2,(H-,22,24,26);1-5,8-9,11,13,25H,6-7,10H2,(H,23,24);2*1H4/p+1/t2*17-;;/m11../s1
InChIKeyXRPPTWKZCASLTJ-ASWWNZGLSA-O
MW749.77 g/mol
LogP6.45
Rot. Bonds10

About (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane

(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane (PubChem CID 161105291) has the molecular formula C38H43F6N4O5+ and a molecular weight of 749.77 g/mol. Its IUPAC name is (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane.

Molecular Properties

Compound Name(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane
PubChem CID161105291
Molecular FormulaC38H43F6N4O5+
Molecular Weight749.77 g/mol
Exact Mass749.31
IUPAC Name(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane
SMILESC.C.O=C(NCc1cc(C2CC2)c[n+](O)c1)[C@](O)(c1ccccc1)C(F)(F)F.O=C(NCc1cncc(C2CC2)c1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3.C18H17F3N2O2.2CH4/c19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)22-9-12-8-14(13-6-7-13)11-23(26)10-12;19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)23-10-12-8-14(11-22-9-12)13-6-7-13;;/h1-5,8,10-11,13,25H,6-7,9H2,(H-,22,24,26);1-5,8-9,11,13,25H,6-7,10H2,(H,23,24);2*1H4/p+1/t2*17-;;/m11../s1
InChIKeyXRPPTWKZCASLTJ-ASWWNZGLSA-O
XLogP6.45
TPSA135.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.77
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane with MolForge

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Related Compounds

N-[(5-cyclopropyl-3-pyridinyl)methyl]-2-(3,4-difluorophenyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 68947407
N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122246902
1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea
CID 122162869
1-[(5-cyclopropyl-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 122246918
(2R)-N-[(5-bromo-2-fluorophenyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 58960075
2-chloro-N-[(5-cyclopropyl-3-pyridinyl)methyl]-6-fluorobenzamide
CID 122246847
3-(3-chlorophenyl)-N-[(5-cyclopropyl-3-pyridinyl)methyl]propanamide
CID 122160679
(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 87848402
N-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 141336561
2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxy-N-[(2-methoxyphenyl)methyl]propanamide
CID 102223986
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-hydroxy-2,2-diphenylacetamide iodide
CID 10480010
3-N-benzyl-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109105061

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane?
The IUPAC name of (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane (CID 161105291) is (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane.
What is the SMILES notation for (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane?
The canonical SMILES for (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane is C.C.O=C(NCc1cc(C2CC2)c[n+](O)c1)[C@](O)(c1ccccc1)C(F)(F)F.O=C(NCc1cncc(C2CC2)c1)[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane?
The InChIKey is XRPPTWKZCASLTJ-ASWWNZGLSA-O. The full InChI is InChI=1S/C18H17F3N2O3.C18H17F3N2O2.2CH4/c19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)22-9-12-8-14(13-6-7-13)11-23(26)10-12;19-18(20,21)17(25,15-4-2-1-3-5-15)16(24)23-10-12-8-14(11-22-9-12)13-6-7-13;;/h1-5,8,10-11,13,25H,6-7,9H2,(H-,22,24,26);1-5,8-9,11,13,25H,6-7,10H2,(H,23,24);2*1H4/p+1/t2*17-;;/m11../s1.
What are the key properties of (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane?
(2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane has a molecular weight of 749.77 g/mol, XLogP of 6.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclopropyl-1-hydroxypyridin-1-ium-3-yl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;(2R)-N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide;methane is sourced from PubChem (CID 161105291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).