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

C24H30ClFN2O3 — CID 118728426

IUPACN-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Cl)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C24H30ClFN2O3/c1-3-17(4-2)16-24(30)9-11-28(12-10-24)23(29)27-20-13-18(25)14-22(15-20)31-21-7-5-19(26)6-8-21/h5-8,13-15,17,30H,3-4,9-12,16H2,1-2H3,(H,27,29)
InChIKeyCAQJBFDNASWNMC-UHFFFAOYSA-N
MW448.97 g/mol
LogP6.46
Rot. Bonds7

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

N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide (PubChem CID 118728426) has the molecular formula C24H30ClFN2O3 and a molecular weight of 448.97 g/mol. Its IUPAC name is N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
PubChem CID118728426
Molecular FormulaC24H30ClFN2O3
Molecular Weight448.97 g/mol
Exact Mass448.19
IUPAC NameN-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Cl)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C24H30ClFN2O3/c1-3-17(4-2)16-24(30)9-11-28(12-10-24)23(29)27-20-13-18(25)14-22(15-20)31-21-7-5-19(26)6-8-21/h5-8,13-15,17,30H,3-4,9-12,16H2,1-2H3,(H,27,29)
InChIKeyCAQJBFDNASWNMC-UHFFFAOYSA-N
XLogP6.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
4-(2-ethylbutyl)-4-hydroxy-N-[3-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide
CID 23071884
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperazine-1-carboxamide
CID 166519351
2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90343951
2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
CID 90309572
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 90309054
N-(3-chloro-5-fluorophenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072136

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide (CID 118728426) is N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Cl)cc(Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
The InChIKey is CAQJBFDNASWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O3/c1-3-17(4-2)16-24(30)9-11-28(12-10-24)23(29)27-20-13-18(25)14-22(15-20)31-21-7-5-19(26)6-8-21/h5-8,13-15,17,30H,3-4,9-12,16H2,1-2H3,(H,27,29).
What are the key properties of N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide?
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 118728426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).