N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide

C28H37F3N4O4 — CID 155783006

IUPACN-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)NCCN(C)C)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H37F3N4O4/c1-19(2)18-27(38)9-12-35(13-10-27)26(37)33-22-15-21(28(29,30)31)16-24(17-22)39-23-7-5-20(6-8-23)25(36)32-11-14-34(3)4/h5-8,15-17,19,38H,9-14,18H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyLTDJYLXTPDGTNN-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.19
Rot. Bonds9

About N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide

N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide (PubChem CID 155783006) has the molecular formula C28H37F3N4O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
PubChem CID155783006
Molecular FormulaC28H37F3N4O4
Molecular Weight550.62 g/mol
Exact Mass550.28
IUPAC NameN-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)NCCN(C)C)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H37F3N4O4/c1-19(2)18-27(38)9-12-35(13-10-27)26(37)33-22-15-21(28(29,30)31)16-24(17-22)39-23-7-5-20(6-8-23)25(36)32-11-14-34(3)4/h5-8,15-17,19,38H,9-14,18H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyLTDJYLXTPDGTNN-UHFFFAOYSA-N
XLogP5.19
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
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)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681
2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90343951
3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
CID 155783130
2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
CID 90309258
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide?
The IUPAC name of N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide (CID 155783006) is N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)NCCN(C)C)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide?
The InChIKey is LTDJYLXTPDGTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O4/c1-19(2)18-27(38)9-12-35(13-10-27)26(37)33-22-15-21(28(29,30)31)16-24(17-22)39-23-7-5-20(6-8-23)25(36)32-11-14-34(3)4/h5-8,15-17,19,38H,9-14,18H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide?
N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide is sourced from PubChem (CID 155783006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).