N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide

C18H22F6N2O2 — CID 10112339

IUPACN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C(=O)N1CCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6N2O2/c1-2-3-12-26(15(27)25-10-4-5-11-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,28H,2-5,10-12H2,1H3
InChIKeyWRGZMFXTDSLQGA-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.82
Rot. Bonds5

About N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide

N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 10112339) has the molecular formula C18H22F6N2O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID10112339
Molecular FormulaC18H22F6N2O2
Molecular Weight412.37 g/mol
Exact Mass412.16
IUPAC NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C(=O)N1CCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6N2O2/c1-2-3-12-26(15(27)25-10-4-5-11-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,28H,2-5,10-12H2,1H3
InChIKeyWRGZMFXTDSLQGA-UHFFFAOYSA-N
XLogP4.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 10112339) is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide is CCCCN(C(=O)N1CCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is WRGZMFXTDSLQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O2/c1-2-3-12-26(15(27)25-10-4-5-11-25)14-8-6-13(7-9-14)16(28,17(19,20)21)18(22,23)24/h6-9,28H,2-5,10-12H2,1H3.
What are the key properties of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide?
N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).