N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

C16H15F4N3O2 — CID 129345616

IUPACN-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C16H15F4N3O2/c1-9(24)22-12-3-5-14(16(18,19)20)23(8-12)15(25)10-2-4-13(17)11(6-10)7-21/h2,4,6,12,14H,3,5,8H2,1H3,(H,22,24)/t12-,14-/m1/s1
InChIKeyDZYKADUKWZSPGI-TZMCWYRMSA-N
MW357.31 g/mol
LogP2.37
Rot. Bonds2

About N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 129345616) has the molecular formula C16H15F4N3O2 and a molecular weight of 357.31 g/mol. Its IUPAC name is N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID129345616
Molecular FormulaC16H15F4N3O2
Molecular Weight357.31 g/mol
Exact Mass357.11
IUPAC NameN-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C16H15F4N3O2/c1-9(24)22-12-3-5-14(16(18,19)20)23(8-12)15(25)10-2-4-13(17)11(6-10)7-21/h2,4,6,12,14H,3,5,8H2,1H3,(H,22,24)/t12-,14-/m1/s1
InChIKeyDZYKADUKWZSPGI-TZMCWYRMSA-N
XLogP2.37
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (CID 129345616) is N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is CC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)c2ccc(F)c(C#N)c2)C1.
What is the InChIKey of N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is DZYKADUKWZSPGI-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H15F4N3O2/c1-9(24)22-12-3-5-14(16(18,19)20)23(8-12)15(25)10-2-4-13(17)11(6-10)7-21/h2,4,6,12,14H,3,5,8H2,1H3,(H,22,24)/t12-,14-/m1/s1.
What are the key properties of N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 357.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R)-1-(3-cyano-4-fluorobenzoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 129345616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).