4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide

C32H38FN3O5 — CID 90309040

IUPAC4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIInChI=1S/C32H38FN3O5/c1-4-22(5-2)21-32(39)14-16-36(17-15-32)31(38)35-25-18-28(40-26-10-6-23(7-11-26)30(37)34-3)20-29(19-25)41-27-12-8-24(33)9-13-27/h6-13,18-20,22,39H,4-5,14-17,21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyYEQCUMLGXGWVKC-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.95
Rot. Bonds10

About 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 90309040) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID90309040
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIInChI=1S/C32H38FN3O5/c1-4-22(5-2)21-32(39)14-16-36(17-15-32)31(38)35-25-18-28(40-26-10-6-23(7-11-26)30(37)34-3)20-29(19-25)41-27-12-8-24(33)9-13-27/h6-13,18-20,22,39H,4-5,14-17,21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyYEQCUMLGXGWVKC-UHFFFAOYSA-N
XLogP6.95
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide (CID 90309040) is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is YEQCUMLGXGWVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-4-22(5-2)21-32(39)14-16-36(17-15-32)31(38)35-25-18-28(40-26-10-6-23(7-11-26)30(37)34-3)20-29(19-25)41-27-12-8-24(33)9-13-27/h6-13,18-20,22,39H,4-5,14-17,21H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 90309040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).