(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

C25H25Cl2N5O2 — CID 58451050

IUPAC(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3ncc(-c4ccc(Cl)cc4)cn3)C[C@H]2O)CC1
InChIInChI=1S/C25H25Cl2N5O2/c26-20-5-1-17(2-6-20)19-13-28-25(29-14-19)32-15-22(23(33)16-32)30-9-11-31(12-10-30)24(34)18-3-7-21(27)8-4-18/h1-8,13-14,22-23,33H,9-12,15-16H2/t22-,23-/m1/s1
InChIKeyVECLEPGEKSPCPR-DHIUTWEWSA-N
MW498.41 g/mol
LogP3.46
Rot. Bonds4

About (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451050) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58451050
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3ncc(-c4ccc(Cl)cc4)cn3)C[C@H]2O)CC1
InChIInChI=1S/C25H25Cl2N5O2/c26-20-5-1-17(2-6-20)19-13-28-25(29-14-19)32-15-22(23(33)16-32)30-9-11-31(12-10-30)24(34)18-3-7-21(27)8-4-18/h1-8,13-14,22-23,33H,9-12,15-16H2/t22-,23-/m1/s1
InChIKeyVECLEPGEKSPCPR-DHIUTWEWSA-N
XLogP3.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451026
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 66968382
(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-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68517530

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451050) is (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3ncc(-c4ccc(Cl)cc4)cn3)C[C@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is VECLEPGEKSPCPR-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c26-20-5-1-17(2-6-20)19-13-28-25(29-14-19)32-15-22(23(33)16-32)30-9-11-31(12-10-30)24(34)18-3-7-21(27)8-4-18/h1-8,13-14,22-23,33H,9-12,15-16H2/t22-,23-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 498.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).