methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride

C28H43ClF6N4O2 — CID 159943612

IUPACmethane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride
SMILESC.C.C[C@@H](NC(CCC(F)(F)F)C(N)=O)c1ccccc1.C[C@@H](N[C@H](CCC(F)(F)F)C(N)=O)c1ccccc1.Cl
InChIInChI=1S/2C13H17F3N2O.2CH4.ClH/c2*1-9(10-5-3-2-4-6-10)18-11(12(17)19)7-8-13(14,15)16;;;/h2*2-6,9,11,18H,7-8H2,1H3,(H2,17,19);2*1H4;1H/t9-,11?;9-,11-;;;/m11.../s1
InChIKeyWSKSCSPZBCGSDX-RBMKPEAQSA-N
MW617.12 g/mol
LogP6.76
Rot. Bonds12

About methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride

methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride (PubChem CID 159943612) has the molecular formula C28H43ClF6N4O2 and a molecular weight of 617.12 g/mol. Its IUPAC name is methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride.

Molecular Properties

Compound Namemethane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride
PubChem CID159943612
Molecular FormulaC28H43ClF6N4O2
Molecular Weight617.12 g/mol
Exact Mass616.30
IUPAC Namemethane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride
SMILESC.C.C[C@@H](NC(CCC(F)(F)F)C(N)=O)c1ccccc1.C[C@@H](N[C@H](CCC(F)(F)F)C(N)=O)c1ccccc1.Cl
InChIInChI=1S/2C13H17F3N2O.2CH4.ClH/c2*1-9(10-5-3-2-4-6-10)18-11(12(17)19)7-8-13(14,15)16;;;/h2*2-6,9,11,18H,7-8H2,1H3,(H2,17,19);2*1H4;1H/t9-,11?;9-,11-;;;/m11.../s1
InChIKeyWSKSCSPZBCGSDX-RBMKPEAQSA-N
XLogP6.76
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(1S)-1-Cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-YL]-2-oxoethanamine
CID 6102824
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
Ac-Phe-Phe-NH2
CID 11100291
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754

Frequently Asked Questions

What is the IUPAC name of methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride?
The IUPAC name of methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride (CID 159943612) is methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride.
What is the SMILES notation for methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride?
The canonical SMILES for methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride is C.C.C[C@@H](NC(CCC(F)(F)F)C(N)=O)c1ccccc1.C[C@@H](N[C@H](CCC(F)(F)F)C(N)=O)c1ccccc1.Cl.
What is the InChIKey of methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride?
The InChIKey is WSKSCSPZBCGSDX-RBMKPEAQSA-N. The full InChI is InChI=1S/2C13H17F3N2O.2CH4.ClH/c2*1-9(10-5-3-2-4-6-10)18-11(12(17)19)7-8-13(14,15)16;;;/h2*2-6,9,11,18H,7-8H2,1H3,(H2,17,19);2*1H4;1H/t9-,11?;9-,11-;;;/m11.../s1.
What are the key properties of methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride?
methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride has a molecular weight of 617.12 g/mol, XLogP of 6.76, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride is sourced from PubChem (CID 159943612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).