N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

C16H17F4N3O — CID 129379016

IUPACN-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESN#CCCN1CC[C@@H](c2ccc(F)cc2)[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F4N3O/c17-12-4-2-11(3-5-12)13-6-9-23(8-1-7-21)10-14(13)22-15(24)16(18,19)20/h2-5,13-14H,1,6,8-10H2,(H,22,24)/t13-,14+/m0/s1
InChIKeyCXVYSMMJYPDHQA-UONOGXRCSA-N
MW343.32 g/mol
LogP2.58
Rot. Bonds4

About N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 129379016) has the molecular formula C16H17F4N3O and a molecular weight of 343.32 g/mol. Its IUPAC name is N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID129379016
Molecular FormulaC16H17F4N3O
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC NameN-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
SMILESN#CCCN1CC[C@@H](c2ccc(F)cc2)[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H17F4N3O/c17-12-4-2-11(3-5-12)13-6-9-23(8-1-7-21)10-14(13)22-15(24)16(18,19)20/h2-5,13-14H,1,6,8-10H2,(H,22,24)/t13-,14+/m0/s1
InChIKeyCXVYSMMJYPDHQA-UONOGXRCSA-N
XLogP2.58
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-3-yl]acetamide
CID 84597675
N-[1-(2-cyanoethyl)piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 23551843
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(5-methylpyrimidin-2-yl)piperidin-3-yl]acetamide
CID 133440290
2,2,2-trifluoro-N-[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]acetamide
CID 97184037
N-[1-(5-bromo-2-pyridinyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440255
N-[1-(1H-benzimidazol-2-yl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440284
N-[1-(2-acetyl-3-fluorophenyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440232
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide
CID 133440250
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidin-3-yl]acetamide
CID 133440300
2,2,2-trifluoro-N-[4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 174715188
N-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440214
2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 126711751

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide (CID 129379016) is N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is N#CCCN1CC[C@@H](c2ccc(F)cc2)[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CXVYSMMJYPDHQA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17F4N3O/c17-12-4-2-11(3-5-12)13-6-9-23(8-1-7-21)10-14(13)22-15(24)16(18,19)20/h2-5,13-14H,1,6,8-10H2,(H,22,24)/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 343.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(2-cyanoethyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 129379016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).