N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C37H30BrF6N2O3P — CID 164672626

IUPACN-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)CP(Br)(Cc1cccc([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H30BrF6N2O3P/c38-50(33-15-6-2-7-16-33,34-17-8-3-9-18-34,24-27-13-10-14-32(20-27)46(48)49)25-31(19-26-11-4-1-5-12-26)45-35(47)28-21-29(36(39,40)41)23-30(22-28)37(42,43)44/h1-18,20-23,31H,19,24-25H2,(H,45,47)/t31-/m0/s1
InChIKeyRNXLWKHYKKRRQL-HKBQPEDESA-N
MW775.52 g/mol
LogP9.69
Rot. Bonds11

About N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 164672626) has the molecular formula C37H30BrF6N2O3P and a molecular weight of 775.52 g/mol. Its IUPAC name is N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID164672626
Molecular FormulaC37H30BrF6N2O3P
Molecular Weight775.52 g/mol
Exact Mass774.11
IUPAC NameN-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)CP(Br)(Cc1cccc([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H30BrF6N2O3P/c38-50(33-15-6-2-7-16-33,34-17-8-3-9-18-34,24-27-13-10-14-32(20-27)46(48)49)25-31(19-26-11-4-1-5-12-26)45-35(47)28-21-29(36(39,40)41)23-30(22-28)37(42,43)44/h1-18,20-23,31H,19,24-25H2,(H,45,47)/t31-/m0/s1
InChIKeyRNXLWKHYKKRRQL-HKBQPEDESA-N
XLogP9.69
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.52
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide
CID 164677594
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164676856
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
CID 162539906
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164678424
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
CID 3647708
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 164672626) is N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is O=C(N[C@@H](Cc1ccccc1)CP(Br)(Cc1cccc([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is RNXLWKHYKKRRQL-HKBQPEDESA-N. The full InChI is InChI=1S/C37H30BrF6N2O3P/c38-50(33-15-6-2-7-16-33,34-17-8-3-9-18-34,24-27-13-10-14-32(20-27)46(48)49)25-31(19-26-11-4-1-5-12-26)45-35(47)28-21-29(36(39,40)41)23-30(22-28)37(42,43)44/h1-18,20-23,31H,19,24-25H2,(H,45,47)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 775.52 g/mol, XLogP of 9.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 164672626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).