N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C28H29BrF6NOP — CID 164676856

IUPACN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)C[C@@H](CP(C)(Br)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29BrF6NOP/c1-19(2)14-23(18-38(3,29,24-10-6-4-7-11-24)25-12-8-5-9-13-25)36-26(37)20-15-21(27(30,31)32)17-22(16-20)28(33,34)35/h4-13,15-17,19,23H,14,18H2,1-3H3,(H,36,37)/t23-/m0/s1
InChIKeyAOGVPMONXHHZSB-QHCPKHFHSA-N
MW620.41 g/mol
LogP8.01
Rot. Bonds8

About N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 164676856) has the molecular formula C28H29BrF6NOP and a molecular weight of 620.41 g/mol. Its IUPAC name is N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID164676856
Molecular FormulaC28H29BrF6NOP
Molecular Weight620.41 g/mol
Exact Mass619.11
IUPAC NameN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)C[C@@H](CP(C)(Br)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29BrF6NOP/c1-19(2)14-23(18-38(3,29,24-10-6-4-7-11-24)25-12-8-5-9-13-25)36-26(37)20-15-21(27(30,31)32)17-22(16-20)28(33,34)35/h4-13,15-17,19,23H,14,18H2,1-3H3,(H,36,37)/t23-/m0/s1
InChIKeyAOGVPMONXHHZSB-QHCPKHFHSA-N
XLogP8.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.41
LogP ≤ 58.01
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

N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164678424
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164672626
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
CID 162539906
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
3,5-dibromo-N-(1-bromo-4-methylpentan-2-yl)benzamide
CID 107975115
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 164676856) is N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CC(C)C[C@@H](CP(C)(Br)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is AOGVPMONXHHZSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29BrF6NOP/c1-19(2)14-23(18-38(3,29,24-10-6-4-7-11-24)25-12-8-5-9-13-25)36-26(37)20-15-21(27(30,31)32)17-22(16-20)28(33,34)35/h4-13,15-17,19,23H,14,18H2,1-3H3,(H,36,37)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 620.41 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 164676856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).