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

C27H27BrF6NOP — CID 164678424

IUPACN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](CP(C)(Br)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27BrF6NOP/c1-18(2)24(17-37(3,28,22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(36)19-14-20(26(29,30)31)16-21(15-19)27(32,33)34/h4-16,18,24H,17H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyKJJPIOUNAVDXSU-XMMPIXPASA-N
MW606.39 g/mol
LogP7.62
Rot. Bonds7

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

N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 164678424) has the molecular formula C27H27BrF6NOP and a molecular weight of 606.39 g/mol. Its IUPAC name is N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID164678424
Molecular FormulaC27H27BrF6NOP
Molecular Weight606.39 g/mol
Exact Mass605.09
IUPAC NameN-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](CP(C)(Br)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27BrF6NOP/c1-18(2)24(17-37(3,28,22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(36)19-14-20(26(29,30)31)16-21(15-19)27(32,33)34/h4-16,18,24H,17H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyKJJPIOUNAVDXSU-XMMPIXPASA-N
XLogP7.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 57.62
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(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]propyl]-methyl-diphenylphosphanium
CID 162539902
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164672626
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
N-[1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-3,5-bis(trifluoromethyl)benzamide
CID 87384322
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
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)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 164678424) is N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CC(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)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KJJPIOUNAVDXSU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27BrF6NOP/c1-18(2)24(17-37(3,28,22-10-6-4-7-11-22)23-12-8-5-9-13-23)35-25(36)19-14-20(26(29,30)31)16-21(15-19)27(32,33)34/h4-16,18,24H,17H2,1-3H3,(H,35,36)/t24-/m1/s1.
What are the key properties of N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 606.39 g/mol, XLogP of 7.62, 7 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)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 164678424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).