N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide

C22H30F6N2O3 — CID 162600889

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide
SMILESCC(C)(C)[C@H](O)CN(O)C1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F6N2O3/c1-20(2,3)18(31)12-30(33)17-6-4-13(5-7-17)8-19(32)29-16-10-14(21(23,24)25)9-15(11-16)22(26,27)28/h9-11,13,17-18,31,33H,4-8,12H2,1-3H3,(H,29,32)/t13?,17?,18-/m1/s1
InChIKeyNQXLGOHXROBVIA-ZTUNLMCQSA-N
MW484.48 g/mol
LogP5.71
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide (PubChem CID 162600889) has the molecular formula C22H30F6N2O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide
PubChem CID162600889
Molecular FormulaC22H30F6N2O3
Molecular Weight484.48 g/mol
Exact Mass484.22
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide
SMILESCC(C)(C)[C@H](O)CN(O)C1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F6N2O3/c1-20(2,3)18(31)12-30(33)17-6-4-13(5-7-17)8-19(32)29-16-10-14(21(23,24)25)9-15(11-16)22(26,27)28/h9-11,13,17-18,31,33H,4-8,12H2,1-3H3,(H,29,32)/t13?,17?,18-/m1/s1
InChIKeyNQXLGOHXROBVIA-ZTUNLMCQSA-N
XLogP5.71
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide
CID 143903167
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-[(2S,4R)-4-hydroxy-1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetamide
CID 130216273
2-[4-[[(1-aminocyclopropyl)-cyclobutylidenemethyl]amino]cyclohexyl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 143903087
2-[1-[2-(1-aminocyclohexyl)acetyl]piperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 51038641
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(1-methylpiperidine-2-carbonyl)azetidin-3-yl]acetamide
CID 88868071
N-[(1R,2S)-2-amino-4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]cyclohexanecarboxamide
CID 140543782
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 125120352
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-piperidin-3-ylacetamide
CID 116699598
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide (CID 162600889) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide is CC(C)(C)[C@H](O)CN(O)C1CCC(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide?
The InChIKey is NQXLGOHXROBVIA-ZTUNLMCQSA-N. The full InChI is InChI=1S/C22H30F6N2O3/c1-20(2,3)18(31)12-30(33)17-6-4-13(5-7-17)8-19(32)29-16-10-14(21(23,24)25)9-15(11-16)22(26,27)28/h9-11,13,17-18,31,33H,4-8,12H2,1-3H3,(H,29,32)/t13?,17?,18-/m1/s1.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide has a molecular weight of 484.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[hydroxy-[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 162600889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).