(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C20H19F3IN3O3 — CID 170096907

IUPAC(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CC[C@@H](I)C2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3IN3O3/c21-20(22,23)15-5-7-17(8-6-15)27(19(29)26-10-9-16(24)12-26)11-13-1-3-14(4-2-13)18(28)25-30/h1-8,16,30H,9-12H2,(H,25,28)/t16-/m1/s1
InChIKeyLVYJYLYMFDCMRE-MRXNPFEDSA-N
MW533.29 g/mol
LogP4.46
Rot. Bonds4

About (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 170096907) has the molecular formula C20H19F3IN3O3 and a molecular weight of 533.29 g/mol. Its IUPAC name is (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID170096907
Molecular FormulaC20H19F3IN3O3
Molecular Weight533.29 g/mol
Exact Mass533.04
IUPAC Name(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CC[C@@H](I)C2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3IN3O3/c21-20(22,23)15-5-7-17(8-6-15)27(19(29)26-10-9-16(24)12-26)11-13-1-3-14(4-2-13)18(28)25-30/h1-8,16,30H,9-12H2,(H,25,28)/t16-/m1/s1
InChIKeyLVYJYLYMFDCMRE-MRXNPFEDSA-N
XLogP4.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.29
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 138634163
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 140707312
4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
CID 172816339
N-benzyl-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 134012078
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118374041
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 124508544
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
N-(2-fluoro-4-methylphenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86281861
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584488
2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46052748
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 170096907) is (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(NO)c1ccc(CN(C(=O)N2CC[C@@H](I)C2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LVYJYLYMFDCMRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19F3IN3O3/c21-20(22,23)15-5-7-17(8-6-15)27(19(29)26-10-9-16(24)12-26)11-13-1-3-14(4-2-13)18(28)25-30/h1-8,16,30H,9-12H2,(H,25,28)/t16-/m1/s1.
What are the key properties of (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 533.29 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 170096907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).