N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide

C15H25F3N2O2 — CID 129330933

IUPACN-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide
SMILESCC(=O)N(C1CCC1)[C@H]1CCCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O2/c1-11(21)20(12-4-2-5-12)13-6-3-8-19(9-7-13)10-14(22)15(16,17)18/h12-14,22H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyBMLOFVONAPLHQJ-KBPBESRZSA-N
MW322.37 g/mol
LogP2.17
Rot. Bonds4

About N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide

N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide (PubChem CID 129330933) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide
PubChem CID129330933
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC NameN-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide
SMILESCC(=O)N(C1CCC1)[C@H]1CCCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O2/c1-11(21)20(12-4-2-5-12)13-6-3-8-19(9-7-13)10-14(22)15(16,17)18/h12-14,22H,2-10H2,1H3/t13-,14-/m0/s1
InChIKeyBMLOFVONAPLHQJ-KBPBESRZSA-N
XLogP2.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide with MolForge

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Related Compounds

1-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]ethanone
CID 63901490
tert-butyl N-methyl-N-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]carbamate
CID 86792769
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 63900261
3-(azocan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63901840
1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 2782952
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxamide
CID 63902043
1,1,1-trifluoro-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 63902467
N-cyclobutyl-N-[1-(4,4,4-trifluorobutanoyl)azepan-4-yl]acetamide
CID 128996332
3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 65282401
2-[3-[acetyl(cyclopropyl)amino]piperidin-1-yl]acetic acid
CID 66567790
ethyl (3S)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-3-carboxylate
CID 113330813
1-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]propan-2-one
CID 79546157

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide?
The IUPAC name of N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide (CID 129330933) is N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide.
What is the SMILES notation for N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide?
The canonical SMILES for N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide is CC(=O)N(C1CCC1)[C@H]1CCCN(C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide?
The InChIKey is BMLOFVONAPLHQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-11(21)20(12-4-2-5-12)13-6-3-8-19(9-7-13)10-14(22)15(16,17)18/h12-14,22H,2-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide?
N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide has a molecular weight of 322.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide is sourced from PubChem (CID 129330933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).