3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C24H21F3N4O5 — CID 2437201

IUPAC3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H21F3N4O5/c1-14(22(32)30-20-13-19(31(34)35)9-10-21(20)36-2)28-17-7-3-5-15(11-17)23(33)29-18-8-4-6-16(12-18)24(25,26)27/h3-14,28H,1-2H3,(H,29,33)(H,30,32)/t14-/m0/s1
InChIKeyJPHWLLCHCCVHDG-AWEZNQCLSA-N
MW502.45 g/mol
LogP5.31
Rot. Bonds8

About 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 2437201) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID2437201
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H21F3N4O5/c1-14(22(32)30-20-13-19(31(34)35)9-10-21(20)36-2)28-17-7-3-5-15(11-17)23(33)29-18-8-4-6-16(12-18)24(25,26)27/h3-14,28H,1-2H3,(H,29,33)(H,30,32)/t14-/m0/s1
InChIKeyJPHWLLCHCCVHDG-AWEZNQCLSA-N
XLogP5.31
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384262
N-[4-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
CID 55351370
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
3-nitro-N-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 2985479
(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
CID 25340293
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
N-(3-acetylphenyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108515064
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 2437201) is 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JPHWLLCHCCVHDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c1-14(22(32)30-20-13-19(31(34)35)9-10-21(20)36-2)28-17-7-3-5-15(11-17)23(33)29-18-8-4-6-16(12-18)24(25,26)27/h3-14,28H,1-2H3,(H,29,33)(H,30,32)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 502.45 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2437201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).