[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate

C41H40F3N4O4P — CID 87987815

IUPAC[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate
SMILESCCCC(C)(C)[C@](CCCc1nnc(-c2ccc(C(F)(F)F)cc2)o1)(OC(N)=O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H40F3N4O4P/c1-4-26-39(2,3)40(52-38(46)50,27-14-21-35-47-48-37(51-35)29-22-24-30(25-23-29)41(42,43)44)36(49)34(28-45)53(31-15-8-5-9-16-31,32-17-10-6-11-18-32)33-19-12-7-13-20-33/h5-13,15-20,22-25H,4,14,21,26-27H2,1-3H3,(H2,46,50)/t40-/m1/s1
InChIKeyKIGVHQAPIWNSCM-RRHRGVEJSA-N
MW740.76 g/mol
LogP8.00
Rot. Bonds14

About [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate

[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate (PubChem CID 87987815) has the molecular formula C41H40F3N4O4P and a molecular weight of 740.76 g/mol. Its IUPAC name is [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate.

Molecular Properties

Compound Name[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate
PubChem CID87987815
Molecular FormulaC41H40F3N4O4P
Molecular Weight740.76 g/mol
Exact Mass740.27
IUPAC Name[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate
SMILESCCCC(C)(C)[C@](CCCc1nnc(-c2ccc(C(F)(F)F)cc2)o1)(OC(N)=O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H40F3N4O4P/c1-4-26-39(2,3)40(52-38(46)50,27-14-21-35-47-48-37(51-35)29-22-24-30(25-23-29)41(42,43)44)36(49)34(28-45)53(31-15-8-5-9-16-31,32-17-10-6-11-18-32)33-19-12-7-13-20-33/h5-13,15-20,22-25H,4,14,21,26-27H2,1-3H3,(H2,46,50)/t40-/m1/s1
InChIKeyKIGVHQAPIWNSCM-RRHRGVEJSA-N
XLogP8.00
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
CID 90786220
[(3S)-1-cyano-4,4-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]-[(2S)-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]carbamic acid
CID 87987304
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 78795471
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate
CID 142212382
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
2-methyl-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]pentanoic acid
CID 119192005
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 66610988

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate?
The IUPAC name of [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate (CID 87987815) is [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate.
What is the SMILES notation for [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate?
The canonical SMILES for [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate is CCCC(C)(C)[C@](CCCc1nnc(-c2ccc(C(F)(F)F)cc2)o1)(OC(N)=O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate?
The InChIKey is KIGVHQAPIWNSCM-RRHRGVEJSA-N. The full InChI is InChI=1S/C41H40F3N4O4P/c1-4-26-39(2,3)40(52-38(46)50,27-14-21-35-47-48-37(51-35)29-22-24-30(25-23-29)41(42,43)44)36(49)34(28-45)53(31-15-8-5-9-16-31,32-17-10-6-11-18-32)33-19-12-7-13-20-33/h5-13,15-20,22-25H,4,14,21,26-27H2,1-3H3,(H2,46,50)/t40-/m1/s1.
What are the key properties of [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate?
[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate has a molecular weight of 740.76 g/mol, XLogP of 8.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate is sourced from PubChem (CID 87987815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).