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

C31H37FN4O4 — CID 166519371

IUPAC4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIInChI=1S/C31H37FN4O4/c1-4-22(5-2)21-35-14-16-36(17-15-35)31(38)34-25-18-28(39-26-10-6-23(7-11-26)30(37)33-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyAXJMHYVIDULUSR-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.36
Rot. Bonds10

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

4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (PubChem CID 166519371) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
PubChem CID166519371
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIInChI=1S/C31H37FN4O4/c1-4-22(5-2)21-35-14-16-36(17-15-35)31(38)34-25-18-28(39-26-10-6-23(7-11-26)30(37)33-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyAXJMHYVIDULUSR-UHFFFAOYSA-N
XLogP6.36
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US8975409, Example 9(3)
CID 71547555
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methylphenoxy)benzamide
CID 71586533
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
CID 71586623
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
CID 166519341
4-[3-[[4-(2-Ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 166519354
4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
CID 166519373
US8975409, Example 13
CID 89484778
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585347
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71586624
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide
CID 71586626
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methoxyphenoxy)benzamide
CID 71586726
1-Adamantan-1-yl-3-(3-{4-[4-(3,4,5-trimethoxy-benzoyl)-piperazin-1-yl]-butoxy}-phenyl)-urea
CID 49850690

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (CID 166519371) is 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide is CCC(CC)CN1CCN(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]piperazine-1-carboxamide?
The InChIKey is AXJMHYVIDULUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-4-22(5-2)21-35-14-16-36(17-15-35)31(38)34-25-18-28(39-26-10-6-23(7-11-26)30(37)33-3)20-29(19-25)40-27-12-8-24(32)9-13-27/h6-13,18-20,22H,4-5,14-17,21H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 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]piperazine-1-carboxamide is sourced from PubChem (CID 166519371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).