N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

C16H19F3N2O2 — CID 110202598

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1CO)C1CC1
InChIInChI=1S/C16H19F3N2O2/c17-12-3-9(4-13(18)15(12)19)5-21-6-11(8-22)14(7-21)20-16(23)10-1-2-10/h3-4,10-11,14,22H,1-2,5-8H2,(H,20,23)/t11-,14+/m0/s1
InChIKeyZYTKOPMPDRPOQO-SMDDNHRTSA-N
MW328.33 g/mol
LogP1.42
Rot. Bonds5

About N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 110202598) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID110202598
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1CO)C1CC1
InChIInChI=1S/C16H19F3N2O2/c17-12-3-9(4-13(18)15(12)19)5-21-6-11(8-22)14(7-21)20-16(23)10-1-2-10/h3-4,10-11,14,22H,1-2,5-8H2,(H,20,23)/t11-,14+/m0/s1
InChIKeyZYTKOPMPDRPOQO-SMDDNHRTSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N-(2,4-difluorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578113
N-{1-[(3-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202550
N-{1-[(3,5-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202560
N-{1-[(2,4-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202563
N-{1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202565
N-{1-[(2-Chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}cyclobutanecarboxamide
CID 110202567
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
N-(1-benzylpyrrolidin-3-yl)cyclopropanecarboxamide
CID 18156285
(2R)-2-amino-N-benzyl-4-hydroxybutanamide
CID 53364152
N-[(3S,5S)-5-(hydroxymethyl)-1-(3,4,5-trifluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide
CID 71687106
N-[rel-(3R,4S)-4-cyclopropyl-1-(2-fluorobenzyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide hydrochloride
CID 72844195
N-[1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 78149401

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 110202598) is N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide is O=C(N[C@@H]1CN(Cc2cc(F)c(F)c(F)c2)C[C@H]1CO)C1CC1.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is ZYTKOPMPDRPOQO-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-12-3-9(4-13(18)15(12)19)5-21-6-11(8-22)14(7-21)20-16(23)10-1-2-10/h3-4,10-11,14,22H,1-2,5-8H2,(H,20,23)/t11-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 328.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 110202598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).