2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide

C25H31Cl2N5O3 — CID 71581617

IUPAC2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)C[C@@H]2CO)ccc1C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H31Cl2N5O3/c1-15(19-6-4-16(26)11-21(19)27)30-23-12-17(5-7-20(23)24(28)34)32-10-9-31(13-18(32)14-33)25(35)22-3-2-8-29-22/h4-7,11-12,15,18,22,29-30,33H,2-3,8-10,13-14H2,1H3,(H2,28,34)/t15-,18-,22-/m1/s1
InChIKeyHDLDVPCSCZVYJJ-YBOAYWMSSA-N
MW520.46 g/mol
LogP3.03
Rot. Bonds7

About 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide

2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide (PubChem CID 71581617) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
PubChem CID71581617
Molecular FormulaC25H31Cl2N5O3
Molecular Weight520.46 g/mol
Exact Mass519.18
IUPAC Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)C[C@@H]2CO)ccc1C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H31Cl2N5O3/c1-15(19-6-4-16(26)11-21(19)27)30-23-12-17(5-7-20(23)24(28)34)32-10-9-31(13-18(32)14-33)25(35)22-3-2-8-29-22/h4-7,11-12,15,18,22,29-30,33H,2-3,8-10,13-14H2,1H3,(H2,28,34)/t15-,18-,22-/m1/s1
InChIKeyHDLDVPCSCZVYJJ-YBOAYWMSSA-N
XLogP3.03
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide (CID 71581617) is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide is C[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)C[C@@H]2CO)ccc1C(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is HDLDVPCSCZVYJJ-YBOAYWMSSA-N. The full InChI is InChI=1S/C25H31Cl2N5O3/c1-15(19-6-4-16(26)11-21(19)27)30-23-12-17(5-7-20(23)24(28)34)32-10-9-31(13-18(32)14-33)25(35)22-3-2-8-29-22/h4-7,11-12,15,18,22,29-30,33H,2-3,8-10,13-14H2,1H3,(H2,28,34)/t15-,18-,22-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 520.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[(2R)-2-(hydroxymethyl)-4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 71581617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).