N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide

C17H22F3NO3 — CID 111486072

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)NCC1(O)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-12(13-3-2-4-14(10-13)17(18,19)20)9-15(22)21-11-16(23)5-7-24-8-6-16/h2-4,10,12,23H,5-9,11H2,1H3,(H,21,22)
InChIKeyONYQBPWLQUGSMN-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.86
Rot. Bonds5

About N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide

N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 111486072) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID111486072
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)NCC1(O)CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-12(13-3-2-4-14(10-13)17(18,19)20)9-15(22)21-11-16(23)5-7-24-8-6-16/h2-4,10,12,23H,5-9,11H2,1H3,(H,21,22)
InChIKeyONYQBPWLQUGSMN-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
CID 111486235
3-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]butanamide
CID 111485734
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
N-[(1-hydroxycyclopentyl)methyl]-3-phenylbutanamide
CID 110626464
N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119405227
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
4-amino-3-methoxy-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]butanamide
CID 120590246
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 116754328
3-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]butanamide
CID 119772778
1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936464

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide (CID 111486072) is N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide is CC(CC(=O)NCC1(O)CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is ONYQBPWLQUGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-12(13-3-2-4-14(10-13)17(18,19)20)9-15(22)21-11-16(23)5-7-24-8-6-16/h2-4,10,12,23H,5-9,11H2,1H3,(H,21,22).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide?
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 345.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 111486072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).