N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

C26H24ClF3N2O4 — CID 53231277

IUPACN-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
SMILESCC[C@H](c1ccccc1)[C@@H]([C@@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C26H24ClF3N2O4/c1-3-22(17-7-5-4-6-8-17)24(32(34)35)23(18-9-11-19(27)12-10-18)31(25(33)26(28,29)30)20-13-15-21(36-2)16-14-20/h4-16,22-24H,3H2,1-2H3/t22-,23-,24+/m1/s1
InChIKeyNTWUAGBTORQYIG-SMIHKQSGSA-N
MW520.94 g/mol
LogP6.82
Rot. Bonds9

About N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (PubChem CID 53231277) has the molecular formula C26H24ClF3N2O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
PubChem CID53231277
Molecular FormulaC26H24ClF3N2O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC NameN-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
SMILESCC[C@H](c1ccccc1)[C@@H]([C@@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C26H24ClF3N2O4/c1-3-22(17-7-5-4-6-8-17)24(32(34)35)23(18-9-11-19(27)12-10-18)31(25(33)26(28,29)30)20-13-15-21(36-2)16-14-20/h4-16,22-24H,3H2,1-2H3/t22-,23-,24+/m1/s1
InChIKeyNTWUAGBTORQYIG-SMIHKQSGSA-N
XLogP6.82
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide
CID 53231276
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-1-(4-methoxyphenyl)-2-nitro-3-phenylpropyl]acetamide
CID 59051451
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1S,2R)-2-nitro-1-phenyl-3-[2-(trifluoromethyl)phenyl]propyl]acetamide
CID 59051992
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 71489646
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 68546798
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
2,2,2-trifluoro-N-[(3S)-hex-1-en-3-yl]-N-(4-methoxyphenyl)acetamide
CID 11483456
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (CID 53231277) is N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is CC[C@H](c1ccccc1)[C@@H]([C@@H](c1ccc(Cl)cc1)N(C(=O)C(F)(F)F)c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The InChIKey is NTWUAGBTORQYIG-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H24ClF3N2O4/c1-3-22(17-7-5-4-6-8-17)24(32(34)35)23(18-9-11-19(27)12-10-18)31(25(33)26(28,29)30)20-13-15-21(36-2)16-14-20/h4-16,22-24H,3H2,1-2H3/t22-,23-,24+/m1/s1.
What are the key properties of N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide has a molecular weight of 520.94 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-1-(4-chlorophenyl)-2-nitro-3-phenylpentyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 53231277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).