(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C20H24F2N4O — CID 30704529

IUPAC(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2cc(F)cc(F)c2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24F2N4O/c21-16-9-15(10-17(22)11-16)12-24-13-18(19(27)14-24)25-5-7-26(8-6-25)20-3-1-2-4-23-20/h1-4,9-11,18-19,27H,5-8,12-14H2/t18-,19-/m0/s1
InChIKeyKGUDJFFRJGRQRE-OALUTQOASA-N
MW374.44 g/mol
LogP1.73
Rot. Bonds4

About (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 30704529) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID30704529
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2cc(F)cc(F)c2)C[C@@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H24F2N4O/c21-16-9-15(10-17(22)11-16)12-24-13-18(19(27)14-24)25-5-7-26(8-6-25)20-3-1-2-4-23-20/h1-4,9-11,18-19,27H,5-8,12-14H2/t18-,19-/m0/s1
InChIKeyKGUDJFFRJGRQRE-OALUTQOASA-N
XLogP1.73
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5330359
Azaperol
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CID 16203154
1-Benzyl-4-(3-(trifluoromethyl)-pyridin-2-yl)piperazine
CID 44237013
(S)-1-(4-Fluoro-phenyl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butan-1-ol
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1-{4-[2,6-Dimethyl-4-(4-phenyl-[1,3,5]triazin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-ethanol
CID 10271780
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(E)-1-(3,5-difluorophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-propan-1-one O-methyloxime
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CID 11175610
(E)-1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-propyloxime
CID 11198974
(E)-1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one O-ethyloxime
CID 11256262
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 30704529) is (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is O[C@H]1CN(Cc2cc(F)cc(F)c2)C[C@@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is KGUDJFFRJGRQRE-OALUTQOASA-N. The full InChI is InChI=1S/C20H24F2N4O/c21-16-9-15(10-17(22)11-16)12-24-13-18(19(27)14-24)25-5-7-26(8-6-25)20-3-1-2-4-23-20/h1-4,9-11,18-19,27H,5-8,12-14H2/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 374.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 30704529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).