1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde

C15H13F3N2O2 — CID 175034055

IUPAC1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde
SMILESNC(CC(=O)n1ccc(C=O)c1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O2/c16-12-6-14(18)13(17)4-10(12)3-11(19)5-15(22)20-2-1-9(7-20)8-21/h1-2,4,6-8,11H,3,5,19H2
InChIKeyMRWDYROWTUPZOZ-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.32
Rot. Bonds5

About 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde

1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde (PubChem CID 175034055) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde
PubChem CID175034055
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde
SMILESNC(CC(=O)n1ccc(C=O)c1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H13F3N2O2/c16-12-6-14(18)13(17)4-10(12)3-11(19)5-15(22)20-2-1-9(7-20)8-21/h1-2,4,6-8,11H,3,5,19H2
InChIKeyMRWDYROWTUPZOZ-UHFFFAOYSA-N
XLogP2.32
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
CID 25177536
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde (CID 175034055) is 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde is NC(CC(=O)n1ccc(C=O)c1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde?
The InChIKey is MRWDYROWTUPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-12-6-14(18)13(17)4-10(12)3-11(19)5-15(22)20-2-1-9(7-20)8-21/h1-2,4,6-8,11H,3,5,19H2.
What are the key properties of 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde?
1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde has a molecular weight of 310.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 175034055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).