(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide

C22H29ClN6O3 — CID 142688240

IUPAC(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESCC1=CC(C)=NCN1N1CCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN6O3/c1-15-11-16(2)29(14-24-15)27-9-7-26(8-10-27)21(31)20-12-19(30)13-28(20)22(32)25-18-5-3-17(23)4-6-18/h3-6,11,19-20,30H,7-10,12-14H2,1-2H3,(H,25,32)/t19-,20-/m1/s1
InChIKeyKLMZCGHABMAGMX-WOJBJXKFSA-N
MW460.97 g/mol
LogP2.00
Rot. Bonds3

About (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide

(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 142688240) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide
PubChem CID142688240
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Name(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide
SMILESCC1=CC(C)=NCN1N1CCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN6O3/c1-15-11-16(2)29(14-24-15)27-9-7-26(8-10-27)21(31)20-12-19(30)13-28(20)22(32)25-18-5-3-17(23)4-6-18/h3-6,11,19-20,30H,7-10,12-14H2,1-2H3,(H,25,32)/t19-,20-/m1/s1
InChIKeyKLMZCGHABMAGMX-WOJBJXKFSA-N
XLogP2.00
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R)-N-(4-chlorophenyl)-4-hydroxy-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 11374336
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-[(2-hydroxyacetyl)-methylamino]phenyl]pyrrolidine-1,2-dicarboxamide
CID 11374259
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(triazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026021
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methyl-3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 66593240
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-[methyl-[2-(propan-2-ylamino)acetyl]amino]phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202601
[2-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-methylanilino]-2-oxoethyl] acetate
CID 11454627
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11168751
(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11409733

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide (CID 142688240) is (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide is CC1=CC(C)=NCN1N1CCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is KLMZCGHABMAGMX-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-15-11-16(2)29(14-24-15)27-9-7-26(8-10-27)21(31)20-12-19(30)13-28(20)22(32)25-18-5-3-17(23)4-6-18/h3-6,11,19-20,30H,7-10,12-14H2,1-2H3,(H,25,32)/t19-,20-/m1/s1.
What are the key properties of (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide?
(2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(4-chlorophenyl)-2-[4-(4,6-dimethyl-2H-pyrimidin-1-yl)piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 142688240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).