chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate

C24H31CrF4N2O4- — CID 172618483

IUPACchromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate
SMILESO.O=CO.[CH2-]C(CC(CC(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1F)c1ccc(NC)cc1.[Cr]
InChIInChI=1S/C23H27F4N2O.CH2O2.Cr.H2O/c1-14(2)11-17(12-15(3)16-5-8-19(28-4)9-6-16)22(30)29-21-10-7-18(13-20(21)24)23(25,26)27;2-1-3;;/h5-10,13-15,17,28H,3,11-12H2,1-2,4H3,(H,29,30);1H,(H,2,3);;1H2/q-1;;;
InChIKeyAIYKBDDYZFGWAD-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.37
Rot. Bonds8

About chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate

chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate (PubChem CID 172618483) has the molecular formula C24H31CrF4N2O4- and a molecular weight of 539.51 g/mol. Its IUPAC name is chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate.

Molecular Properties

Compound Namechromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate
PubChem CID172618483
Molecular FormulaC24H31CrF4N2O4-
Molecular Weight539.51 g/mol
Exact Mass539.16
IUPAC Namechromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate
SMILESO.O=CO.[CH2-]C(CC(CC(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1F)c1ccc(NC)cc1.[Cr]
InChIInChI=1S/C23H27F4N2O.CH2O2.Cr.H2O/c1-14(2)11-17(12-15(3)16-5-8-19(28-4)9-6-16)22(30)29-21-10-7-18(13-20(21)24)23(25,26)27;2-1-3;;/h5-10,13-15,17,28H,3,11-12H2,1-2,4H3,(H,29,30);1H,(H,2,3);;1H2/q-1;;;
InChIKeyAIYKBDDYZFGWAD-UHFFFAOYSA-N
XLogP5.37
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-cyano-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-3-[4-(methylamino)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618621
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 43707417
2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid
CID 172618324
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-propoxycyclohexane-1-carboxamide
CID 172617773
2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide
CID 122640508
N-[2-acetamido-5-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119707017
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-methylpropoxy)propanamide
CID 43098659
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide
CID 172617869
(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethyl]amino]pentanoic acid
CID 156807250
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220

Frequently Asked Questions

What is the IUPAC name of chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate?
The IUPAC name of chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate (CID 172618483) is chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate.
What is the SMILES notation for chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate?
The canonical SMILES for chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate is O.O=CO.[CH2-]C(CC(CC(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1F)c1ccc(NC)cc1.[Cr].
What is the InChIKey of chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate?
The InChIKey is AIYKBDDYZFGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N2O.CH2O2.Cr.H2O/c1-14(2)11-17(12-15(3)16-5-8-19(28-4)9-6-16)22(30)29-21-10-7-18(13-20(21)24)23(25,26)27;2-1-3;;/h5-10,13-15,17,28H,3,11-12H2,1-2,4H3,(H,29,30);1H,(H,2,3);;1H2/q-1;;;.
What are the key properties of chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate?
chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate has a molecular weight of 539.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate is sourced from PubChem (CID 172618483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).