N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide

C17H23F2N3O2 — CID 97055401

IUPACN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCN(c2c(F)cccc2F)C1)N1CCC(CO)CC1
InChIInChI=1S/C17H23F2N3O2/c18-14-2-1-3-15(19)16(14)22-9-6-13(10-22)20-17(24)21-7-4-12(11-23)5-8-21/h1-3,12-13,23H,4-11H2,(H,20,24)/t13-/m1/s1
InChIKeyPOEASPOCFPUBEG-CYBMUJFWSA-N
MW339.39 g/mol
LogP1.96
Rot. Bonds3

About N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide

N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 97055401) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID97055401
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CCN(c2c(F)cccc2F)C1)N1CCC(CO)CC1
InChIInChI=1S/C17H23F2N3O2/c18-14-2-1-3-15(19)16(14)22-9-6-13(10-22)20-17(24)21-7-4-12(11-23)5-8-21/h1-3,12-13,23H,4-11H2,(H,20,24)/t13-/m1/s1
InChIKeyPOEASPOCFPUBEG-CYBMUJFWSA-N
XLogP1.96
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-N-(1-phenylpyrrolidin-3-yl)piperidine-1-carboxamide
CID 111106611
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97076609
N-cyclopropyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113081283
(2R)-2-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]propanamide;dihydrochloride
CID 119899434
(2R)-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 126825382
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
3-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111444148
3-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide
CID 119899423
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111444175
4-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-methoxybutanamide
CID 120597461
N-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111861112
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide (CID 97055401) is N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide is O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1)N1CCC(CO)CC1.
What is the InChIKey of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is POEASPOCFPUBEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c18-14-2-1-3-15(19)16(14)22-9-6-13(10-22)20-17(24)21-7-4-12(11-23)5-8-21/h1-3,12-13,23H,4-11H2,(H,20,24)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide?
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 97055401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).