(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide

C16H19F3N2O2 — CID 110203654

IUPAC(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1CO
InChIInChI=1S/C16H19F3N2O2/c17-13-4-15(19)14(18)3-9(13)5-21-6-10(8-22)12(7-21)16(23)20-11-1-2-11/h3-4,10-12,22H,1-2,5-8H2,(H,20,23)/t10-,12+/m0/s1
InChIKeyBEOWRBHVKUTSOW-CMPLNLGQSA-N
MW328.33 g/mol
LogP1.42
Rot. Bonds5

About (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide

(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110203654) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110203654
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1CC1)[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1CO
InChIInChI=1S/C16H19F3N2O2/c17-13-4-15(19)14(18)3-9(13)5-21-6-10(8-22)12(7-21)16(23)20-11-1-2-11/h3-4,10-12,22H,1-2,5-8H2,(H,20,23)/t10-,12+/m0/s1
InChIKeyBEOWRBHVKUTSOW-CMPLNLGQSA-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_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
N-[1-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 78149401
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
5-[(3-Fluorophenyl)methyl]-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
CID 110201508
N-[4-(Hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-YL]cyclopropanecarboxamide
CID 110202598
N-Cyclopropyl-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203651
(3S,4S)-1-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-(hydroxymethyl)tetrahydro-1H-pyrrole-3-carboxamide
CID 110203653
(3S,4S)-1-(3,4-difluorobenzyl)-4-(hydroxymethyl)-N-methyltetrahydro-1H-pyrrole-3-carboxamide
CID 110203684
(3S,4S)-4-(hydroxymethyl)-N-methyl-1-[2-(trifluoromethyl)benzyl]tetrahydro-1H-pyrrole-3-carboxamide
CID 110203685
1-[(2,4-Difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203697

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide (CID 110203654) is (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide is O=C(NC1CC1)[C@@H]1CN(Cc2cc(F)c(F)cc2F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is BEOWRBHVKUTSOW-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-13-4-15(19)14(18)3-9(13)5-21-6-10(8-22)12(7-21)16(23)20-11-1-2-11/h3-4,10-12,22H,1-2,5-8H2,(H,20,23)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide 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 (3S,4S)-N-cyclopropyl-4-(hydroxymethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).