N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide

C22H37FN2O2 — CID 122500363

IUPACN-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](C(C)C)C(O)N1CCC(C2=CC[C@H](F)C=C2)C(C)(C)C1
InChIInChI=1S/C22H37FN2O2/c1-14(2)19(24-20(26)15(3)4)21(27)25-12-11-18(22(5,6)13-25)16-7-9-17(23)10-8-16/h7-9,14-15,17-19,21,27H,10-13H2,1-6H3,(H,24,26)/t17-,18?,19-,21?/m1/s1
InChIKeyFFDWRHNXGBIJAL-HOIRFXKYSA-N
MW380.55 g/mol
LogP3.67
Rot. Bonds6

About N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide

N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide (PubChem CID 122500363) has the molecular formula C22H37FN2O2 and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide
PubChem CID122500363
Molecular FormulaC22H37FN2O2
Molecular Weight380.55 g/mol
Exact Mass380.28
IUPAC NameN-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](C(C)C)C(O)N1CCC(C2=CC[C@H](F)C=C2)C(C)(C)C1
InChIInChI=1S/C22H37FN2O2/c1-14(2)19(24-20(26)15(3)4)21(27)25-12-11-18(22(5,6)13-25)16-7-9-17(23)10-8-16/h7-9,14-15,17-19,21,27H,10-13H2,1-6H3,(H,24,26)/t17-,18?,19-,21?/m1/s1
InChIKeyFFDWRHNXGBIJAL-HOIRFXKYSA-N
XLogP3.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide (CID 122500363) is N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H](C(C)C)C(O)N1CCC(C2=CC[C@H](F)C=C2)C(C)(C)C1.
What is the InChIKey of N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide?
The InChIKey is FFDWRHNXGBIJAL-HOIRFXKYSA-N. The full InChI is InChI=1S/C22H37FN2O2/c1-14(2)19(24-20(26)15(3)4)21(27)25-12-11-18(22(5,6)13-25)16-7-9-17(23)10-8-16/h7-9,14-15,17-19,21,27H,10-13H2,1-6H3,(H,24,26)/t17-,18?,19-,21?/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide?
N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide has a molecular weight of 380.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(4S)-4-fluorocyclohexa-1,5-dien-1-yl]-3,3-dimethylpiperidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 122500363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).