N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide

C19H31F3N4O3 — CID 56546367

IUPACN',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H31F3N4O3/c1-4-12-26(13-5-2)16(28)8-6-7-15(27)23-10-9-18(29,19(20,21)22)17-24-11-14-25(17)3/h11,14,29H,4-10,12-13H2,1-3H3,(H,23,27)
InChIKeyKQLRIZCGCHNUAQ-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.50
Rot. Bonds12

About N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide

N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide (PubChem CID 56546367) has the molecular formula C19H31F3N4O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide.

Molecular Properties

Compound NameN',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide
PubChem CID56546367
Molecular FormulaC19H31F3N4O3
Molecular Weight420.48 g/mol
Exact Mass420.23
IUPAC NameN',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H31F3N4O3/c1-4-12-26(13-5-2)16(28)8-6-7-15(27)23-10-9-18(29,19(20,21)22)17-24-11-14-25(17)3/h11,14,29H,4-10,12-13H2,1-3H3,(H,23,27)
InChIKeyKQLRIZCGCHNUAQ-UHFFFAOYSA-N
XLogP2.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide?
The IUPAC name of N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide (CID 56546367) is N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide.
What is the SMILES notation for N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide?
The canonical SMILES for N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide is CCCN(CCC)C(=O)CCCC(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide?
The InChIKey is KQLRIZCGCHNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O3/c1-4-12-26(13-5-2)16(28)8-6-7-15(27)23-10-9-18(29,19(20,21)22)17-24-11-14-25(17)3/h11,14,29H,4-10,12-13H2,1-3H3,(H,23,27).
What are the key properties of N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide?
N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide has a molecular weight of 420.48 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide is sourced from PubChem (CID 56546367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).