(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C19H24F3N3O4 — CID 122514518

IUPAC(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCOCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccccc2/C=C/C(=O)NO)C1
InChIInChI=1S/C19H24F3N3O4/c1-2-29-10-9-25-11-14(15(12-25)19(20,21)22)18(27)23-16-6-4-3-5-13(16)7-8-17(26)24-28/h3-8,14-15,28H,2,9-12H2,1H3,(H,23,27)(H,24,26)/b8-7+/t14-,15-/m1/s1
InChIKeyULLDUGKLVUCPAD-FHFZEBMASA-N
MW415.41 g/mol
LogP2.29
Rot. Bonds8

About (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 122514518) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID122514518
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCOCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccccc2/C=C/C(=O)NO)C1
InChIInChI=1S/C19H24F3N3O4/c1-2-29-10-9-25-11-14(15(12-25)19(20,21)22)18(27)23-16-6-4-3-5-13(16)7-8-17(26)24-28/h3-8,14-15,28H,2,9-12H2,1H3,(H,23,27)(H,24,26)/b8-7+/t14-,15-/m1/s1
InChIKeyULLDUGKLVUCPAD-FHFZEBMASA-N
XLogP2.29
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 122514518) is (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CCOCCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccccc2/C=C/C(=O)NO)C1.
What is the InChIKey of (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ULLDUGKLVUCPAD-FHFZEBMASA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-2-29-10-9-25-11-14(15(12-25)19(20,21)22)18(27)23-16-6-4-3-5-13(16)7-8-17(26)24-28/h3-8,14-15,28H,2,9-12H2,1H3,(H,23,27)(H,24,26)/b8-7+/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethoxyethyl)-N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).