N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide

C17H15F3N2O3 — CID 1297065

IUPACN-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](CNC(=O)c1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15F3N2O3/c1-11(12-5-7-15(8-6-12)22(24)25)10-21-16(23)13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyUMUBDVYDQMMGQT-LLVKDONJSA-N
MW352.31 g/mol
LogP4.15
Rot. Bonds5

About N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide

N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 1297065) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
PubChem CID1297065
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC NameN-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](CNC(=O)c1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15F3N2O3/c1-11(12-5-7-15(8-6-12)22(24)25)10-21-16(23)13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)/t11-/m1/s1
InChIKeyUMUBDVYDQMMGQT-LLVKDONJSA-N
XLogP4.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.15
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'}

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Related Compounds

N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702488
2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
CID 4702443
3,5-dimethoxy-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702465
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 110889483

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide (CID 1297065) is N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide is C[C@H](CNC(=O)c1cccc(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UMUBDVYDQMMGQT-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-11(12-5-7-15(8-6-12)22(24)25)10-21-16(23)13-3-2-4-14(9-13)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)/t11-/m1/s1.
What are the key properties of N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide?
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 352.31 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 1297065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).