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

C32H37FN4O4 — CID 166519373

IUPAC4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H37FN4O4/c1-34-31(38)24-7-11-27(12-8-24)40-29-19-26(20-30(21-29)41-28-13-9-25(33)10-14-28)35-32(39)37-17-15-36(16-18-37)22-23-5-3-2-4-6-23/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,34,38)(H,35,39)
InChIKeyXPTFDLAQWSLOTQ-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.50
Rot. Bonds8

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

4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (PubChem CID 166519373) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
PubChem CID166519373
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC Name4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H37FN4O4/c1-34-31(38)24-7-11-27(12-8-24)40-29-19-26(20-30(21-29)41-28-13-9-25(33)10-14-28)35-32(39)37-17-15-36(16-18-37)22-23-5-3-2-4-6-23/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,34,38)(H,35,39)
InChIKeyXPTFDLAQWSLOTQ-UHFFFAOYSA-N
XLogP6.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide with MolForge

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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
S1PR2 Antagonist 43
CID 166519371
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-methoxyphenoxy)benzamide
CID 71586626
1-Adamantan-1-yl-3-(3-{4-[4-(3,4,5-trimethoxy-benzoyl)-piperazin-1-yl]-butoxy}-phenyl)-urea
CID 49850690
2-{4-[3-(4-Fluorophenoxy)-5-{[(4-hydroxy-4-isobutyl-1-piperidinyl)carbonyl]amino}phenoxy]phenyl}-2-methylpropanoic acid
CID 71547556
4-[3-({[4-(2-Ethylbutyl)-4-hydroxy-1-piperidinyl]carbonyl}amino)-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 71547628

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide (CID 166519373) is 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide is CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
The InChIKey is XPTFDLAQWSLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-34-31(38)24-7-11-27(12-8-24)40-29-19-26(20-30(21-29)41-28-13-9-25(33)10-14-28)35-32(39)37-17-15-36(16-18-37)22-23-5-3-2-4-6-23/h7-14,19-21,23H,2-6,15-18,22H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide?
4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 560.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166519373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).