1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide

C26H29Cl3N4O — CID 71035641

IUPAC1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide
SMILESCCCNC(=O)c1ccn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C26H29Cl3N4O/c1-2-10-30-26(34)20-9-11-31(17-20)12-13-32-14-15-33(24-8-7-22(28)16-23(24)29)25(18-32)19-3-5-21(27)6-4-19/h3-9,11,16-17,25H,2,10,12-15,18H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyINIHKHXGOSXUGO-VWLOTQADSA-N
MW519.90 g/mol
LogP6.15
Rot. Bonds8

About 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide

1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide (PubChem CID 71035641) has the molecular formula C26H29Cl3N4O and a molecular weight of 519.90 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide
PubChem CID71035641
Molecular FormulaC26H29Cl3N4O
Molecular Weight519.90 g/mol
Exact Mass518.14
IUPAC Name1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide
SMILESCCCNC(=O)c1ccn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C26H29Cl3N4O/c1-2-10-30-26(34)20-9-11-31(17-20)12-13-32-14-15-33(24-8-7-22(28)16-23(24)29)25(18-32)19-3-5-21(27)6-4-19/h3-9,11,16-17,25H,2,10,12-15,18H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyINIHKHXGOSXUGO-VWLOTQADSA-N
XLogP6.15
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide (CID 71035641) is 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide is CCCNC(=O)c1ccn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide?
The InChIKey is INIHKHXGOSXUGO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29Cl3N4O/c1-2-10-30-26(34)20-9-11-31(17-20)12-13-32-14-15-33(24-8-7-22(28)16-23(24)29)25(18-32)19-3-5-21(27)6-4-19/h3-9,11,16-17,25H,2,10,12-15,18H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide?
1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide has a molecular weight of 519.90 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]-N-propylpyrrole-3-carboxamide is sourced from PubChem (CID 71035641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).