(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone

C26H28ClN3O2 — CID 68511077

IUPAC(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(Cc3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C26H28ClN3O2/c27-23-9-7-21(8-10-23)26(32)30-17-24(25(31)18-30)29-13-11-28(12-14-29)16-19-5-6-20-3-1-2-4-22(20)15-19/h1-10,15,24-25,31H,11-14,16-18H2
InChIKeyNLJLACJIDMLGIY-UHFFFAOYSA-N
MW449.98 g/mol
LogP3.50
Rot. Bonds4

About (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 68511077) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID68511077
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(Cc3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C26H28ClN3O2/c27-23-9-7-21(8-10-23)26(32)30-17-24(25(31)18-30)29-13-11-28(12-14-29)16-19-5-6-20-3-1-2-4-22(20)15-19/h1-10,15,24-25,31H,11-14,16-18H2
InChIKeyNLJLACJIDMLGIY-UHFFFAOYSA-N
XLogP3.50
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511487
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327
[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511064
1-[4-[1-(4-chlorobenzoyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 68507472
(4-chlorophenyl)-[4-[4-hydroxy-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 68515898
(4-chlorophenyl)-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68513632
(4-chlorophenyl)-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68510310
(4-chlorophenyl)-[3-hydroxy-4-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68510702
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-naphthalen-2-ylethanimine
CID 6082743
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone (CID 68511077) is (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(Cc3ccc4ccccc4c3)CC2)C1.
What is the InChIKey of (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NLJLACJIDMLGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c27-23-9-7-21(8-10-23)26(32)30-17-24(25(31)18-30)29-13-11-28(12-14-29)16-19-5-6-20-3-1-2-4-22(20)15-19/h1-10,15,24-25,31H,11-14,16-18H2.
What are the key properties of (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 449.98 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68511077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).