N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide

C20H20F4N4O3 — CID 89259798

IUPACN-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CN(c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)CC/C1=C/C#N
InChIInChI=1S/C20H20F4N4O3/c1-12-10-27(7-5-13(12)4-6-25)17-3-2-14(8-16(17)21)28-11-15(31-19(28)30)9-26-18(29)20(22,23)24/h2-4,8,12,15H,5,7,9-11H2,1H3,(H,26,29)/b13-4-/t12?,15-/m0/s1
InChIKeyNZEIGNZFLAWZOQ-FRUAZUBOSA-N
MW440.40 g/mol
LogP3.13
Rot. Bonds4

About N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 89259798) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID89259798
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC NameN-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1CN(c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)CC/C1=C/C#N
InChIInChI=1S/C20H20F4N4O3/c1-12-10-27(7-5-13(12)4-6-25)17-3-2-14(8-16(17)21)28-11-15(31-19(28)30)9-26-18(29)20(22,23)24/h2-4,8,12,15H,5,7,9-11H2,1H3,(H,26,29)/b13-4-/t12?,15-/m0/s1
InChIKeyNZEIGNZFLAWZOQ-FRUAZUBOSA-N
XLogP3.13
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[[3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312989
2,2,2-trifluoro-N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90952029
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 163637440
N-[[(5S)-3-[4-[2-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;3-methyloxiran-2-one
CID 173227129
O-methyl N-[[(5S)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90959567
(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)-3-methylpiperidin-1-yl]phenyl]-5-(hydrazinylmethyl)-1,3-oxazolidin-2-one
CID 91502826
2-amino-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87781239
N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24887566
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide (CID 89259798) is N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide is CC1CN(c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)CC/C1=C/C#N.
What is the InChIKey of N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is NZEIGNZFLAWZOQ-FRUAZUBOSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-12-10-27(7-5-13(12)4-6-25)17-3-2-14(8-16(17)21)28-11-15(31-19(28)30)9-26-18(29)20(22,23)24/h2-4,8,12,15H,5,7,9-11H2,1H3,(H,26,29)/b13-4-/t12?,15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 440.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89259798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).