bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride

C52H39ClF6N8O2 — CID 162214910

IUPACbis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride
SMILESCl.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/2C26H19F3N4O.ClH/c2*27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;/h2*1-14H,15,30H2,(H,31,34);1H
InChIKeyGCUOMCLMUBYVHB-UHFFFAOYSA-N
MW957.38 g/mol
LogP11.95
Rot. Bonds8

About bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride

bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride (PubChem CID 162214910) has the molecular formula C52H39ClF6N8O2 and a molecular weight of 957.38 g/mol. Its IUPAC name is bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride.

Molecular Properties

Compound Namebis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride
PubChem CID162214910
Molecular FormulaC52H39ClF6N8O2
Molecular Weight957.38 g/mol
Exact Mass956.28
IUPAC Namebis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride
SMILESCl.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/2C26H19F3N4O.ClH/c2*27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;/h2*1-14H,15,30H2,(H,31,34);1H
InChIKeyGCUOMCLMUBYVHB-UHFFFAOYSA-N
XLogP11.95
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.38
LogP ≤ 511.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-Amino-N-(4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide
CID 10027278
3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56660016
(2S)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
CID 56663472
2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 56663475
2-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
CID 56673859
(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide
CID 56663473
3-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56666902
2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide
CID 56670351
2-amino-3-phenyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]propanamide
CID 56670352
1-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione
CID 56673858
3-amino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]propanamide
CID 56677185
2-amino-4-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide
CID 56677186

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride?
The IUPAC name of bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride (CID 162214910) is bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride.
What is the SMILES notation for bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride?
The canonical SMILES for bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride is Cl.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride?
The InChIKey is GCUOMCLMUBYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19F3N4O.ClH/c2*27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;/h2*1-14H,15,30H2,(H,31,34);1H.
What are the key properties of bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride?
bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride has a molecular weight of 957.38 g/mol, XLogP of 11.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride is sourced from PubChem (CID 162214910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).