[(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

C42H42F3N4O4P — CID 87987304

IUPAC[(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
SMILESCCCC(C)(C)[C@@H](C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)O)[C@@H](CC)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C42H42F3N4O4P/c1-5-26-41(3,4)38(49(40(51)52)31(6-2)27-36-47-48-39(53-36)29-22-24-30(25-23-29)42(43,44)45)37(50)35(28-46)54(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,31,38H,5-6,26-27H2,1-4H3,(H,51,52)/t31-,38+/m0/s1
InChIKeyFRJMMAMHZNFGAW-VHRGECNRSA-N
MW754.79 g/mol
LogP8.51
Rot. Bonds14

About [(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

[(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 (PubChem CID 87987304) has the molecular formula C42H42F3N4O4P and a molecular weight of 754.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87987304
Molecular FormulaC42H42F3N4O4P
Molecular Weight754.79 g/mol
Exact Mass754.29
IUPAC Name[(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
SMILESCCCC(C)(C)[C@@H](C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)O)[C@@H](CC)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C42H42F3N4O4P/c1-5-26-41(3,4)38(49(40(51)52)31(6-2)27-36-47-48-39(53-36)29-22-24-30(25-23-29)42(43,44)45)37(50)35(28-46)54(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,31,38H,5-6,26-27H2,1-4H3,(H,51,52)/t31-,38+/m0/s1
InChIKeyFRJMMAMHZNFGAW-VHRGECNRSA-N
XLogP8.51
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(C)(C)[C@@H](C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)O)[C@@H](CC)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of [(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?
The InChIKey is FRJMMAMHZNFGAW-VHRGECNRSA-N. The full InChI is InChI=1S/C42H42F3N4O4P/c1-5-26-41(3,4)38(49(40(51)52)31(6-2)27-36-47-48-39(53-36)29-22-24-30(25-23-29)42(43,44)45)37(50)35(28-46)54(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-25,31,38H,5-6,26-27H2,1-4H3,(H,51,52)/t31-,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 754.79 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87987304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).