2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide

C29H26F6N4O — CID 56670351

IUPAC2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide
SMILESCCC(C)C(N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H26F6N4O/c1-3-17(2)26(36)27(40)37-22-12-14-23(15-13-22)39-24(16-25(38-39)29(33,34)35)20-6-4-18(5-7-20)19-8-10-21(11-9-19)28(30,31)32/h4-17,26H,3,36H2,1-2H3,(H,37,40)
InChIKeyKYIVTVHLBYHQGA-UHFFFAOYSA-N
MW560.54 g/mol
LogP7.56
Rot. Bonds7

About 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide

2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide (PubChem CID 56670351) has the molecular formula C29H26F6N4O and a molecular weight of 560.54 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide
PubChem CID56670351
Molecular FormulaC29H26F6N4O
Molecular Weight560.54 g/mol
Exact Mass560.20
IUPAC Name2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide
SMILESCCC(C)C(N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H26F6N4O/c1-3-17(2)26(36)27(40)37-22-12-14-23(15-13-22)39-24(16-25(38-39)29(33,34)35)20-6-4-18(5-7-20)19-8-10-21(11-9-19)28(30,31)32/h4-17,26H,3,36H2,1-2H3,(H,37,40)
InChIKeyKYIVTVHLBYHQGA-UHFFFAOYSA-N
XLogP7.56
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide?
The IUPAC name of 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide (CID 56670351) is 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide.
What is the SMILES notation for 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide?
The canonical SMILES for 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide is CCC(C)C(N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide?
The InChIKey is KYIVTVHLBYHQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O/c1-3-17(2)26(36)27(40)37-22-12-14-23(15-13-22)39-24(16-25(38-39)29(33,34)35)20-6-4-18(5-7-20)19-8-10-21(11-9-19)28(30,31)32/h4-17,26H,3,36H2,1-2H3,(H,37,40).
What are the key properties of 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide?
2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide has a molecular weight of 560.54 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pentanamide is sourced from PubChem (CID 56670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).