(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone

C17H22F2N2O2 — CID 91921182

IUPAC(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C17H22F2N2O2/c18-15-2-1-12(7-16(15)19)17(23)21-5-3-11(4-6-21)14-9-20-8-13(14)10-22/h1-2,7,11,13-14,20,22H,3-6,8-10H2/t13-,14-/m0/s1
InChIKeyXNQGOYSSIDKGLE-KBPBESRZSA-N
MW324.37 g/mol
LogP1.64
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone (PubChem CID 91921182) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
PubChem CID91921182
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C17H22F2N2O2/c18-15-2-1-12(7-16(15)19)17(23)21-5-3-11(4-6-21)14-9-20-8-13(14)10-22/h1-2,7,11,13-14,20,22H,3-6,8-10H2/t13-,14-/m0/s1
InChIKeyXNQGOYSSIDKGLE-KBPBESRZSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Piperidinemethanol, 1-benzoyl-
CID 10262870
N-(3-hydroxypropyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 3153440
Myxochelin J11
CID 118988703
Myxochelin J12
CID 118988704
1-(4-fluorobenzoyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 9467311
3-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-propylpropanamide
CID 91913396
3-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(3-methylbutyl)propanamide
CID 91913401
{4-[(3S,4S)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}[4-(trifluoromethyl)phenyl]methanone
CID 91921183
[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-fluorophenyl)methanone
CID 91924989
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

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone (CID 91921182) is (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCC([C@@H]2CNC[C@H]2CO)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The InChIKey is XNQGOYSSIDKGLE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-15-2-1-12(7-16(15)19)17(23)21-5-3-11(4-6-21)14-9-20-8-13(14)10-22/h1-2,7,11,13-14,20,22H,3-6,8-10H2/t13-,14-/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone has a molecular weight of 324.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91921182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).