4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide

C34H38F6N4O — CID 11563597

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1-c1ccc2ccccc2c1
InChIInChI=1S/C34H38F6N4O/c1-4-43(5-2)17-9-10-23(3)41-32(45)14-8-13-29-22-31(26-18-27(33(35,36)37)21-28(19-26)34(38,39)40)42-44(29)30-16-15-24-11-6-7-12-25(24)20-30/h6-7,11-12,15-16,18-23H,4-5,8-10,13-14,17H2,1-3H3,(H,41,45)
InChIKeyDUHCBIIVYFQPKC-UHFFFAOYSA-N
MW632.69 g/mol
LogP8.68
Rot. Bonds13

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide (PubChem CID 11563597) has the molecular formula C34H38F6N4O and a molecular weight of 632.69 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide
PubChem CID11563597
Molecular FormulaC34H38F6N4O
Molecular Weight632.69 g/mol
Exact Mass632.29
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide
SMILESCCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1-c1ccc2ccccc2c1
InChIInChI=1S/C34H38F6N4O/c1-4-43(5-2)17-9-10-23(3)41-32(45)14-8-13-29-22-31(26-18-27(33(35,36)37)21-28(19-26)34(38,39)40)42-44(29)30-16-15-24-11-6-7-12-25(24)20-30/h6-7,11-12,15-16,18-23H,4-5,8-10,13-14,17H2,1-3H3,(H,41,45)
InChIKeyDUHCBIIVYFQPKC-UHFFFAOYSA-N
XLogP8.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide (CID 11563597) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide is CCN(CC)CCCC(C)NC(=O)CCCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1-c1ccc2ccccc2c1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide?
The InChIKey is DUHCBIIVYFQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N4O/c1-4-43(5-2)17-9-10-23(3)41-32(45)14-8-13-29-22-31(26-18-27(33(35,36)37)21-28(19-26)34(38,39)40)42-44(29)30-16-15-24-11-6-7-12-25(24)20-30/h6-7,11-12,15-16,18-23H,4-5,8-10,13-14,17H2,1-3H3,(H,41,45).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide has a molecular weight of 632.69 g/mol, XLogP of 8.68, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-naphthalen-2-ylpyrazol-5-yl]-N-[5-(diethylamino)pentan-2-yl]butanamide is sourced from PubChem (CID 11563597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).