1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

C30H32Cl2N6O2 — CID 143726406

IUPAC1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C(CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H32Cl2N6O2/c1-19-17-38(28(39)13-9-22-8-10-24(31)16-26(22)32)25(11-12-27-34-30(33)36-35-27)18-37(19)29(40)15-20-6-7-21-4-2-3-5-23(21)14-20/h2-8,10,14,16,19,25H,9,11-13,15,17-18H2,1H3,(H3,33,34,35,36)/t19-,25?/m1/s1
InChIKeyLAZBIUBKPOSIAK-OEPVSBQMSA-N
MW579.53 g/mol
LogP5.08
Rot. Bonds8

About 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 143726406) has the molecular formula C30H32Cl2N6O2 and a molecular weight of 579.53 g/mol. Its IUPAC name is 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID143726406
Molecular FormulaC30H32Cl2N6O2
Molecular Weight579.53 g/mol
Exact Mass578.20
IUPAC Name1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C(CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H32Cl2N6O2/c1-19-17-38(28(39)13-9-22-8-10-24(31)16-26(22)32)25(11-12-27-34-30(33)36-35-27)18-37(19)29(40)15-20-6-7-21-4-2-3-5-23(21)14-20/h2-8,10,14,16,19,25H,9,11-13,15,17-18H2,1H3,(H3,33,34,35,36)/t19-,25?/m1/s1
InChIKeyLAZBIUBKPOSIAK-OEPVSBQMSA-N
XLogP5.08
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 143726464
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CID 146123674
CID 72132325
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CID 129492177
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CID 129492178
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CID 166238653
CID 166238653

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 143726406) is 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is C[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C(CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is LAZBIUBKPOSIAK-OEPVSBQMSA-N. The full InChI is InChI=1S/C30H32Cl2N6O2/c1-19-17-38(28(39)13-9-22-8-10-24(31)16-26(22)32)25(11-12-27-34-30(33)36-35-27)18-37(19)29(40)15-20-6-7-21-4-2-3-5-23(21)14-20/h2-8,10,14,16,19,25H,9,11-13,15,17-18H2,1H3,(H3,33,34,35,36)/t19-,25?/m1/s1.
What are the key properties of 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 579.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 143726406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).