N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide

C14H11ClF3N3O3 — CID 66897254

IUPACN-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3N3O3/c1-7(8-2-3-11(15)10(4-8)14(16,17)18)20-13(22)12-5-9(6-19-12)21(23)24/h2-7,19H,1H3,(H,20,22)/t7-/m1/s1
InChIKeyQJFXHGVTBHLJIV-SSDOTTSWSA-N
MW361.71 g/mol
LogP4.09
Rot. Bonds4

About N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide

N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 66897254) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID66897254
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC NameN-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3N3O3/c1-7(8-2-3-11(15)10(4-8)14(16,17)18)20-13(22)12-5-9(6-19-12)21(23)24/h2-7,19H,1H3,(H,20,22)/t7-/m1/s1
InChIKeyQJFXHGVTBHLJIV-SSDOTTSWSA-N
XLogP4.09
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
4-amino-N-[1-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 61117966
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 66897254) is N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide is C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is QJFXHGVTBHLJIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c1-7(8-2-3-11(15)10(4-8)14(16,17)18)20-13(22)12-5-9(6-19-12)21(23)24/h2-7,19H,1H3,(H,20,22)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide?
N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 361.71 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 66897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).