[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium

C39H35F6NOP+ — CID 162539906

IUPAC[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](C[C@H](Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H34F6NOP/c1-26-9-15-34(16-10-26)48(35-17-11-27(2)12-18-35,36-19-13-28(3)14-20-36)25-33(21-29-7-5-4-6-8-29)46-37(47)30-22-31(38(40,41)42)24-32(23-30)39(43,44)45/h4-20,22-24,33H,21,25H2,1-3H3/p+1/t33-/m0/s1
InChIKeyIRDIRZOQLHICSL-XIFFEERXSA-O
MW678.68 g/mol
LogP8.98
Rot. Bonds9

About [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium

[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium (PubChem CID 162539906) has the molecular formula C39H35F6NOP+ and a molecular weight of 678.68 g/mol. Its IUPAC name is [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium.

Molecular Properties

Compound Name[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
PubChem CID162539906
Molecular FormulaC39H35F6NOP+
Molecular Weight678.68 g/mol
Exact Mass678.24
IUPAC Name[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](C[C@H](Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H34F6NOP/c1-26-9-15-34(16-10-26)48(35-17-11-27(2)12-18-35,36-19-13-28(3)14-20-36)25-33(21-29-7-5-4-6-8-29)46-37(47)30-22-31(38(40,41)42)24-32(23-30)39(43,44)45/h4-20,22-24,33H,21,25H2,1-3H3/p+1/t33-/m0/s1
InChIKeyIRDIRZOQLHICSL-XIFFEERXSA-O
XLogP8.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
3-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methylbenzamide
CID 102673606
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164672626
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164676856
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 102122767
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4693672
3-methyl-N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 2226546
3-methyl-N-[(2R)-1-phenylbutan-2-yl]benzamide
CID 2226547

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium?
The IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium (CID 162539906) is [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium.
What is the SMILES notation for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium?
The canonical SMILES for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium is Cc1ccc([P+](C[C@H](Cc2ccccc2)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium?
The InChIKey is IRDIRZOQLHICSL-XIFFEERXSA-O. The full InChI is InChI=1S/C39H34F6NOP/c1-26-9-15-34(16-10-26)48(35-17-11-27(2)12-18-35,36-19-13-28(3)14-20-36)25-33(21-29-7-5-4-6-8-29)46-37(47)30-22-31(38(40,41)42)24-32(23-30)39(43,44)45/h4-20,22-24,33H,21,25H2,1-3H3/p+1/t33-/m0/s1.
What are the key properties of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium?
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium has a molecular weight of 678.68 g/mol, XLogP of 8.98, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium is sourced from PubChem (CID 162539906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).