4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

C31H49F3N4O4 — CID 155322897

IUPAC4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H49F3N4O4/c1-5-22(6-2)20-29(41)9-13-37(14-10-29)27(39)35-25-17-24(31(32,33)34)18-26(19-25)36-28(40)38-15-11-30(42,12-16-38)21-23(7-3)8-4/h17-19,22-23,41-42H,5-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyIXPLXHODZDPJHI-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.08
Rot. Bonds10

About 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 155322897) has the molecular formula C31H49F3N4O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID155322897
Molecular FormulaC31H49F3N4O4
Molecular Weight598.75 g/mol
Exact Mass598.37
IUPAC Name4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H49F3N4O4/c1-5-22(6-2)20-29(41)9-13-37(14-10-29)27(39)35-25-17-24(31(32,33)34)18-26(19-25)36-28(40)38-15-11-30(42,12-16-38)21-23(7-3)8-4/h17-19,22-23,41-42H,5-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyIXPLXHODZDPJHI-UHFFFAOYSA-N
XLogP7.08
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethylbutyl)-4-hydroxy-N-[3-(4-methylsulfonylanilino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155322859
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]ethanone
CID 159805897
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
1-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-[3-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 160763782
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
4-(2-ethylbutyl)-4-hydroxy-N-[3-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide
CID 23071884
1-[4-[3-[2-[4-(2-ethylbutyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)benzoyl]phenyl]propan-1-one
CID 158410993
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155783006
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335459

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide (CID 155322897) is 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is IXPLXHODZDPJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F3N4O4/c1-5-22(6-2)20-29(41)9-13-37(14-10-29)27(39)35-25-17-24(31(32,33)34)18-26(19-25)36-28(40)38-15-11-30(42,12-16-38)21-23(7-3)8-4/h17-19,22-23,41-42H,5-16,20-21H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 155322897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).