N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide

C18H22F3NO3 — CID 155969644

IUPACN-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)NC1CC2CC1C(O)C2O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-9(10-2-4-12(5-3-10)18(19,20)21)6-15(23)22-14-8-11-7-13(14)17(25)16(11)24/h2-5,9,11,13-14,16-17,24-25H,6-8H2,1H3,(H,22,23)
InChIKeyQZYDINJTSHDXST-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.45
Rot. Bonds4

About N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide

N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 155969644) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID155969644
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC NameN-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)NC1CC2CC1C(O)C2O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-9(10-2-4-12(5-3-10)18(19,20)21)6-15(23)22-14-8-11-7-13(14)17(25)16(11)24/h2-5,9,11,13-14,16-17,24-25H,6-8H2,1H3,(H,22,23)
InChIKeyQZYDINJTSHDXST-UHFFFAOYSA-N
XLogP2.45
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119603353
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
CID 119230390
(3S)-N-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 95289611
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119528728
(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
3-(4-aminophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]butanamide
CID 107221628
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
4-(trifluoromethyl)-N-[5-[[4-(trifluoromethyl)benzoyl]amino]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 155257067
N-ethyl-1-[[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]amino]cyclopentane-1-carboxamide
CID 124742880
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 120887469

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide (CID 155969644) is N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide is CC(CC(=O)NC1CC2CC1C(O)C2O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QZYDINJTSHDXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-9(10-2-4-12(5-3-10)18(19,20)21)6-15(23)22-14-8-11-7-13(14)17(25)16(11)24/h2-5,9,11,13-14,16-17,24-25H,6-8H2,1H3,(H,22,23).
What are the key properties of N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 357.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl)-3-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 155969644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).