N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide

C23H19F3N4O5 — CID 55782409

IUPACN-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C(F)(F)F)c1)c1ccoc1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)17-12-16(27-22(32)15-7-10-35-13-15)4-5-18(17)28-21(31)14-3-6-19(20(11-14)30(33)34)29-8-1-2-9-29/h3-7,10-13H,1-2,8-9H2,(H,27,32)(H,28,31)
InChIKeyWYMNGQPSWQNYFU-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.31
Rot. Bonds6

About N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide

N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 55782409) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID55782409
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC NameN-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C(F)(F)F)c1)c1ccoc1
InChIInChI=1S/C23H19F3N4O5/c24-23(25,26)17-12-16(27-22(32)15-7-10-35-13-15)4-5-18(17)28-21(31)14-3-6-19(20(11-14)30(33)34)29-8-1-2-9-29/h3-7,10-13H,1-2,8-9H2,(H,27,32)(H,28,31)
InChIKeyWYMNGQPSWQNYFU-UHFFFAOYSA-N
XLogP5.31
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
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-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
N-[4-[(4-fluorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782346
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-[4-(furan-3-carbonylamino)-2-(trifluoromethyl)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 55782313
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 55782409) is N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide is O=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C(F)(F)F)c1)c1ccoc1.
What is the InChIKey of N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is WYMNGQPSWQNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c24-23(25,26)17-12-16(27-22(32)15-7-10-35-13-15)4-5-18(17)28-21(31)14-3-6-19(20(11-14)30(33)34)29-8-1-2-9-29/h3-7,10-13H,1-2,8-9H2,(H,27,32)(H,28,31).
What are the key properties of N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide?
N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 55782409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).